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{
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{
"id": "jvasp-28841",
"created_at": "2022-09-04T14:37:03.985272Z",
"updated_at": "2022-09-04T14:37:03.985299Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.384215 0.000001 0.000001\n-1.692107 2.930825 -0.000012\n0.000008 -0.000141 38.371631\nTe Mo W Se\n2 2 2 6\ndirect\n0.333360 0.666719 0.706725 Te\n0.333354 0.666707 0.608271 Te\n0.333310 0.666619 0.469643 Mo\n0.666689 0.333376 0.281797 Mo\n0.333312 0.666622 0.093921 W\n0.666690 0.333378 0.657560 W\n0.333354 0.666708 0.324888 Se\n0.666642 0.333283 0.050740 Se\n0.666641 0.333279 0.426568 Se\n0.666648 0.333294 0.137198 Se\n0.666648 0.333292 0.512732 Se\n0.333356 0.666711 0.238706 Se\n",
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{
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"structure_string": "Mg1 Ti5\n1.0\n2.939360 -0.000000 0.000000\n-1.469680 2.545560 -0.000000\n0.000000 -0.000000 14.276356\nMg Ti\n1 5\ndirect\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.818827 Ti\n0.333333 0.666667 0.662477 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.337524 Ti\n0.666667 0.333333 0.181173 Ti\n",
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{
"id": "jvasp-29104",
"created_at": "2022-09-04T14:35:42.085910Z",
"updated_at": "2022-09-04T14:35:42.085936Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n3.502458 0.000000 0.000000\n-1.751229 3.033216 0.000056\n0.000000 0.000598 37.379188\nTe Mo W Se\n6 3 1 2\ndirect\n0.333373 0.666748 0.331117 Te\n0.666761 0.333522 0.040395 Te\n0.666642 0.333282 0.425318 Te\n0.666746 0.333491 0.138612 Te\n0.666621 0.333239 0.523575 Te\n0.333389 0.666781 0.232842 Te\n0.333421 0.666843 0.089457 Mo\n0.333297 0.666595 0.474458 Mo\n0.666714 0.333427 0.281978 Mo\n0.666568 0.333136 0.657024 W\n0.333217 0.666434 0.700401 Se\n0.333256 0.666514 0.613572 Se\n",
"nsites": 12,
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],
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"density_atomic": 0.030218653510373585,
"volume": 397.1057147162626,
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"formula_full": "Te6 Mo3 W1 Se2",
"formula_reduced": "Te6Mo3WSe2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
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{
"id": "jvasp-113074",
"created_at": "2022-09-04T14:38:45.805256Z",
"updated_at": "2022-09-04T14:38:45.805275Z",
"structure_string": "Na2 Ta2 W2 O12\n1.0\n6.390569 -0.010169 -3.667947\n-2.120499 6.008620 -3.700443\n-0.005119 0.010169 7.368390\nNa Ta W O\n2 2 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Ta\n-0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.060389 0.307672 0.124538 O\n0.694557 0.944557 0.750000 O\n0.683134 0.307672 0.747283 O\n0.683134 0.935851 0.375462 O\n0.927999 0.677999 0.250000 O\n0.305443 0.055443 0.250000 O\n0.939611 0.692328 0.875462 O\n0.060389 0.935851 0.752717 O\n0.316866 0.692328 0.252717 O\n0.316866 0.064149 0.624538 O\n0.939611 0.064149 0.247283 O\n0.072001 0.322001 0.750000 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.06360810650773586,
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"formula_full": "Na2 Ta2 W2 O12",
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"spacegroup": 74
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{
"id": "jvasp-30303",
"created_at": "2022-09-04T14:38:04.742978Z",
"updated_at": "2022-09-04T14:38:04.743002Z",
"structure_string": "Mn4 Cr2 O12\n1.0\n4.983660 -0.001074 0.000000\n-2.505397 4.308115 -0.000000\n-0.000000 0.000000 9.058757\nMn Cr O\n4 2 12\ndirect\n0.166679 0.833319 0.500000 Mn\n0.333319 0.666680 0.000000 Mn\n0.666680 0.333320 0.000000 Mn\n0.833320 0.166681 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500285 0.165941 0.394291 O\n0.834531 0.834532 0.394173 O\n0.334059 -0.000285 0.894291 O\n0.665468 0.665468 0.894173 O\n0.334532 0.334532 0.105827 O\n0.165941 0.500284 0.394291 O\n0.499714 0.834058 0.605710 O\n0.834059 0.499715 0.605710 O\n-0.000285 0.334058 0.894291 O\n0.000284 0.665940 0.105709 O\n0.165468 0.165468 0.605827 O\n0.665942 0.000285 0.105709 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.09255984824767988,
"volume": 194.4687717273909,
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"formula_full": "Mn4 Cr2 O12",
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{
"id": "jvasp-15474",
"created_at": "2022-09-04T14:36:58.479897Z",
"updated_at": "2022-09-04T14:36:58.479923Z",
"structure_string": "Pr1 Si2 Ru2\n1.0\n3.942924 -0.000000 -1.554852\n-0.613140 3.894960 -1.554852\n0.001736 0.002030 5.781225\nPr Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.636568 0.636568 0.273135 Si\n0.363432 0.363432 0.726865 Si\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"Si",
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"density_atomic": 0.0562998156142627,
"volume": 88.8102375726667,
"volume_molar": 10.696555031832792,
"formula_full": "Pr1 Si2 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-109394",
"created_at": "2022-09-04T14:38:27.817494Z",
"updated_at": "2022-09-04T14:38:27.817504Z",
"structure_string": "La1 Th1 N2\n1.0\n3.540168 -0.002078 5.355444\n1.608546 3.153629 5.355444\n-0.003395 -0.002078 6.419779\nLa Th N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500002 0.499999 0.499998 Th\n0.242233 0.242232 0.242232 N\n0.757770 0.757767 0.757765 N\n",
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"elements": [
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],
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},
{
"id": "jvasp-34925",
"created_at": "2022-09-04T14:37:10.539313Z",
"updated_at": "2022-09-04T14:37:10.539334Z",
"structure_string": "V6 Sb4\n1.0\n5.159659 0.010900 5.476189\n2.180643 4.676216 5.476189\n0.017072 0.010900 7.523991\nV Sb\n6 4\ndirect\n0.600358 0.131874 0.600358 V\n0.600358 0.600359 0.131874 V\n0.131874 0.600359 0.600358 V\n0.868125 0.399642 0.399642 V\n0.399641 0.868126 0.399642 V\n0.399641 0.399642 0.868126 V\n0.109937 0.109937 0.109937 Sb\n0.890062 0.890063 0.890063 Sb\n0.330523 0.330524 0.330523 Sb\n0.669476 0.669477 0.669477 Sb\n",
"nsites": 10,
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"elements": [
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"density": 7.282641362088634,
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"formula_full": "V6 Sb4",
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},
{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03476511358755371,
"volume": 345.17361693005176,
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{
"id": "jvasp-26949",
"created_at": "2022-09-04T14:38:36.087837Z",
"updated_at": "2022-09-04T14:38:36.087854Z",
"structure_string": "Tb8 Ti12 Si16\n1.0\n7.087031 0.000000 0.000000\n-0.000000 7.087031 0.000000\n-0.000000 0.000000 13.019942\nTb Ti Si\n8 12 16\ndirect\n0.339840 0.002125 0.466951 Tb\n0.497875 0.839840 0.716951 Tb\n0.502125 0.160159 0.216951 Tb\n0.839840 0.497875 0.283049 Tb\n0.160159 0.502125 0.783049 Tb\n0.660159 0.997875 0.966951 Tb\n0.002125 0.339840 0.533049 Tb\n0.997875 0.660159 0.033049 Tb\n0.992092 0.846259 0.623628 Ti\n0.007908 0.153741 0.123628 Ti\n0.346259 0.507908 0.373628 Ti\n0.653741 0.492092 0.873628 Ti\n0.507908 0.346259 0.626372 Ti\n0.846259 0.992092 0.376372 Ti\n0.153741 0.007908 0.876372 Ti\n0.672301 0.672301 0.500000 Ti\n0.827699 0.172301 0.750000 Ti\n0.172301 0.827699 0.250000 Ti\n0.327699 0.327699 0.000000 Ti\n0.492092 0.653741 0.126372 Ti\n0.709614 0.045230 0.565112 Si\n0.209614 0.454770 0.184888 Si\n0.790386 0.545230 0.684888 Si\n0.454770 0.209614 0.815112 Si\n0.545230 0.790386 0.315112 Si\n0.290386 0.954770 0.065112 Si\n0.870821 0.798234 0.815851 Si\n0.298234 0.629178 0.565851 Si\n0.798234 0.870821 0.184149 Si\n0.701766 0.370821 0.065851 Si\n0.629178 0.298234 0.434149 Si\n0.370821 0.701766 0.934149 Si\n0.201766 0.129179 0.684149 Si\n0.954770 0.290386 0.934887 Si\n0.129179 0.201766 0.315851 Si\n0.045230 0.709614 0.434888 Si\n",
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"volume": 653.9397161939053,
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"formula_full": "Tb8 Ti12 Si16",
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{
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"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
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"volume": 359.41362608353205,
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"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
"energy_above_hull": 3.447885627777778,
"spacegroup": 156
},
{
"id": "jvasp-29210",
"created_at": "2022-09-04T14:37:41.086755Z",
"updated_at": "2022-09-04T14:37:41.086780Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386453 0.000001 -0.000013\n-1.693226 2.932755 -0.000006\n-0.000138 -0.000177 36.159863\nTe Mo W Se\n2 2 2 6\ndirect\n0.666661 0.333374 0.416165 Te\n0.666666 0.333364 0.520874 Te\n0.333333 0.666635 0.096707 Mo\n0.666616 0.333305 0.277163 Mo\n0.333331 0.666703 0.468522 W\n0.666717 0.333362 0.660521 W\n0.333289 0.666643 0.322923 Se\n0.333389 0.666697 0.706415 Se\n0.666654 0.333285 0.051025 Se\n0.666676 0.333315 0.142449 Se\n0.333278 0.666636 0.231435 Se\n0.333374 0.666683 0.614550 Se\n",
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"volume": 359.1266933432241,
"volume_molar": 18.022595816552087,
"formula_full": "Te2 Mo2 W2 Se6",
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}
]
}