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{
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{
"id": "jvasp-9227",
"created_at": "2022-09-04T14:37:27.860123Z",
"updated_at": "2022-09-04T14:37:27.860151Z",
"structure_string": "Ca2 Sb4 O12\n1.0\n5.402822 -0.000235 0.000009\n0.000289 5.551863 -0.000072\n0.000014 0.000051 7.742915\nCa Sb O\n2 4 12\ndirect\n0.484354 0.437462 0.249994 Ca\n0.984353 0.062533 0.749993 Ca\n0.497699 0.991232 0.000524 Sb\n0.997698 0.508762 0.999464 Sb\n0.997698 0.508762 0.500524 Sb\n0.497700 0.991232 0.499464 Sb\n0.399959 0.977664 0.749993 O\n0.899958 0.522326 0.249994 O\n0.305059 0.696030 0.052097 O\n0.805061 0.803965 0.947891 O\n0.204493 0.208886 0.455789 O\n0.204492 0.208886 0.044199 O\n0.704492 0.291107 0.955788 O\n0.590092 0.024111 0.249994 O\n0.805059 0.803964 0.552098 O\n0.305057 0.696031 0.447890 O\n0.704493 0.291107 0.544199 O\n0.090093 0.475883 0.749993 O\n",
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{
"id": "jvasp-49887",
"created_at": "2022-09-04T14:37:10.374716Z",
"updated_at": "2022-09-04T14:37:10.374753Z",
"structure_string": "Er6 Te2 Ru1\n1.0\n4.113171 -7.124222 0.000000\n4.113171 7.124222 -0.000000\n-0.000000 -0.000000 3.964634\nEr Te Ru\n6 2 1\ndirect\n-0.000000 0.608267 0.499999 Er\n0.238934 -0.000000 0.000000 Er\n-0.000000 0.238934 0.000000 Er\n0.608267 -0.000000 0.499999 Er\n0.391733 0.391733 0.499999 Er\n0.761065 0.761065 0.000000 Er\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.499999 Ru\n",
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],
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"density_atomic": 0.038734254647151835,
"volume": 232.35247668982262,
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"formula_full": "Er6 Te2 Ru1",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-9425",
"created_at": "2022-09-04T14:37:15.415864Z",
"updated_at": "2022-09-04T14:37:15.415889Z",
"structure_string": "Mg2 Sb4 O12\n1.0\n4.708545 0.000000 0.000000\n-0.000000 4.708545 0.000000\n0.000000 0.000000 9.386642\nMg Sb O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.832489 Sb\n0.000000 0.000000 0.332490 Sb\n0.500000 0.500000 0.167510 Sb\n0.000000 0.000000 0.667510 Sb\n0.691023 0.691023 0.000000 O\n0.808976 0.191023 0.500000 O\n0.191023 0.808976 0.500000 O\n0.308976 0.308976 0.000000 O\n0.802674 0.197325 0.829219 O\n0.697324 0.697324 0.329219 O\n0.197325 0.802674 0.170781 O\n0.302675 0.302675 0.329219 O\n0.302675 0.302675 0.670781 O\n0.697324 0.697324 0.670781 O\n0.802674 0.197325 0.170781 O\n0.197325 0.802674 0.829219 O\n",
"nsites": 18,
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"density": 5.806088196243302,
"density_atomic": 0.08649456121973961,
"volume": 208.10557041003958,
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"formula_full": "Mg2 Sb4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 136
},
{
"id": "jvasp-50849",
"created_at": "2022-09-04T14:37:15.350583Z",
"updated_at": "2022-09-04T14:37:15.350609Z",
"structure_string": "Li2 Ag4 F12\n1.0\n0.000000 4.795290 -0.004562\n10.257647 0.000000 0.000000\n0.000000 -0.004187 -4.794963\nLi Ag F\n2 4 12\ndirect\n0.000000 0.999932 0.000000 Li\n0.500000 0.500077 0.499999 Li\n0.000000 0.336236 0.000000 Ag\n0.000000 0.663764 0.000000 Ag\n0.500000 0.163776 0.499999 Ag\n0.500000 0.836253 0.499999 Ag\n0.791826 0.500009 0.791851 F\n0.708174 -0.000003 0.291852 F\n0.697761 0.332360 0.302270 F\n0.697728 0.667660 0.302302 F\n0.302271 0.667660 0.697697 F\n0.208173 0.500009 0.208148 F\n0.291825 -0.000003 0.708147 F\n0.802243 0.167646 0.802275 F\n0.197756 0.167646 0.197724 F\n0.197732 0.832350 0.197700 F\n0.302238 0.332360 0.697729 F\n0.802267 0.832350 0.802298 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.740590607166816,
"density_atomic": 0.07631752152503433,
"volume": 235.85671599798331,
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"formula_full": "Li2 Ag4 F12",
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"spacegroup": 136
},
{
"id": "jvasp-10319",
"created_at": "2022-09-04T14:37:15.175797Z",
"updated_at": "2022-09-04T14:37:15.175828Z",
"structure_string": "Ge4 Sb2 O12\n1.0\n5.533998 0.054234 1.299882\n1.552784 6.712909 0.643619\n0.146314 -0.138038 6.917230\nGe Sb O\n4 2 12\ndirect\n0.731354 0.389219 0.222614 Ge\n0.768646 0.777386 0.610781 Ge\n0.268645 0.610781 0.777386 Ge\n0.231354 0.222614 0.389219 Ge\n0.750000 0.886602 0.113398 Sb\n0.250000 0.113397 0.886602 Sb\n0.638064 0.948883 0.819513 O\n0.861935 0.180487 0.051116 O\n0.668947 0.617524 0.091827 O\n0.831052 0.908173 0.382477 O\n0.331052 0.382477 0.908173 O\n0.528770 0.659767 0.596741 O\n0.971230 0.403259 0.340232 O\n0.138064 0.819512 0.948884 O\n0.028770 0.596741 0.659768 O\n0.471229 0.340232 0.403259 O\n0.168947 0.091827 0.617524 O\n0.361935 0.051116 0.180487 O\n",
"nsites": 18,
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"elements": [
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"Sb",
"O"
],
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"density": 4.722041112517727,
"density_atomic": 0.0704973843876931,
"volume": 255.32862185369683,
"volume_molar": 8.54236056033208,
"formula_full": "Ge4 Sb2 O12",
"formula_reduced": "Ge2SbO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.1551954444444448,
"spacegroup": 15
},
{
"id": "jvasp-43958",
"created_at": "2022-09-04T14:37:30.903269Z",
"updated_at": "2022-09-04T14:37:30.903292Z",
"structure_string": "Li4 Mn2 F12\n1.0\n4.586409 -0.000000 0.000000\n0.000000 4.586409 0.000000\n0.000000 0.000000 8.807745\nLi Mn F\n4 2 12\ndirect\n0.000000 0.000000 0.337130 Li\n0.000000 0.000000 0.662870 Li\n0.500000 0.500000 0.162870 Li\n0.500000 0.500000 0.837131 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.782720 0.217280 0.500000 F\n0.717280 0.717280 0.000000 F\n0.691593 0.691593 0.652907 F\n0.691593 0.691593 0.347094 F\n0.308407 0.308407 0.652907 F\n0.217280 0.782720 0.500000 F\n0.282720 0.282720 0.000000 F\n0.808407 0.191593 0.152907 F\n0.191593 0.808407 0.847094 F\n0.191593 0.808407 0.152907 F\n0.308407 0.308407 0.347094 F\n0.808407 0.191593 0.847094 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.276950264891824,
"density_atomic": 0.09715434106405943,
"volume": 185.27221535197864,
"volume_molar": 6.198529776481379,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 136
},
{
"id": "jvasp-102309",
"created_at": "2022-09-04T14:37:11.239617Z",
"updated_at": "2022-09-04T14:37:11.239636Z",
"structure_string": "Rb2 Sb1 Cl6\n1.0\n6.195779 -0.000000 3.577135\n2.065260 5.841437 3.577135\n-0.000000 -0.000000 7.154270\nRb Sb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Sb\n0.748824 0.251176 0.251176 Cl\n0.251176 0.748824 0.748823 Cl\n0.251176 0.748824 0.251175 Cl\n0.748824 0.251176 0.748823 Cl\n0.251176 0.251176 0.748823 Cl\n0.748824 0.748824 0.251175 Cl\n",
"nsites": 9,
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],
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"density": 3.24126903091948,
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"volume": 258.92914768412965,
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"formula_full": "Rb2 Sb1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-28485",
"created_at": "2022-09-04T14:37:31.704400Z",
"updated_at": "2022-09-04T14:37:31.704420Z",
"structure_string": "Mo1 W2 S6\n1.0\n3.192384 0.000000 0.000000\n-1.596192 2.764709 0.000000\n0.000000 -0.000000 27.028653\nMo W S\n1 2 6\ndirect\n0.666783 0.333564 0.346982 Mo\n0.333262 0.666527 0.115664 W\n0.333262 0.666527 0.578301 W\n0.333456 0.666914 0.404931 S\n0.666594 0.333188 0.057415 S\n0.666595 0.333191 0.520005 S\n0.666595 0.333191 0.173960 S\n0.666594 0.333188 0.636549 S\n0.333456 0.666914 0.289034 S\n",
"nsites": 9,
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],
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"density": 4.566364788866578,
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"volume": 238.55523670299007,
"volume_molar": 15.962369049561383,
"formula_full": "Mo1 W2 S6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 187
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{
"id": "jvasp-8568",
"created_at": "2022-09-04T14:37:11.375384Z",
"updated_at": "2022-09-04T14:37:11.375407Z",
"structure_string": "Tb6 Fe1 Bi2\n1.0\n4.175514 -7.232203 -0.000000\n4.175514 7.232203 -0.000000\n0.000000 0.000000 4.120068\nTb Fe Bi\n6 1 2\ndirect\n0.229934 -0.000000 0.000000 Tb\n0.393494 0.393494 0.500000 Tb\n-0.000000 0.606505 0.500000 Tb\n-0.000000 0.229934 0.000000 Tb\n0.770066 0.770066 0.000000 Tb\n0.606505 -0.000000 0.500000 Tb\n0.000000 0.000000 0.500000 Fe\n0.666666 0.333333 0.000000 Bi\n0.333333 0.666666 0.000000 Bi\n",
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],
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"density_atomic": 0.036168256822751724,
"volume": 248.83698553972138,
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"formula_full": "Tb6 Fe1 Bi2",
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},
{
"id": "jvasp-10342",
"created_at": "2022-09-04T14:37:27.514057Z",
"updated_at": "2022-09-04T14:37:27.514066Z",
"structure_string": "Ge4 Mo2 O12\n1.0\n5.527885 0.068072 1.313623\n1.550427 6.597447 0.725847\n0.185709 -0.050126 6.813222\nGe Mo O\n4 2 12\ndirect\n0.747359 0.388232 0.213943 Ge\n0.752643 0.786056 0.611768 Ge\n0.252643 0.611768 0.786056 Ge\n0.247358 0.213943 0.388232 Ge\n0.750001 0.905781 0.094219 Mo\n0.250001 0.094218 0.905781 Mo\n0.631683 0.958892 0.820395 O\n0.868319 0.179605 0.041107 O\n0.732037 0.626316 0.083304 O\n0.767966 0.916696 0.373685 O\n0.267965 0.373685 0.916695 O\n0.559287 0.613800 0.647398 O\n-0.059286 0.352601 0.386200 O\n0.131683 0.820395 0.958893 O\n0.059286 0.647398 0.613800 O\n0.440715 0.386199 0.352601 O\n0.232036 0.083304 0.626315 O\n0.368319 0.041107 0.179605 O\n",
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"volume": 246.25739896775778,
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"formula_full": "Ge4 Mo2 O12",
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"spacegroup": 15
},
{
"id": "jvasp-57571",
"created_at": "2022-09-04T14:37:27.935853Z",
"updated_at": "2022-09-04T14:37:27.935882Z",
"structure_string": "K4 Mn2 F12\n1.0\n2.843078 -4.924355 -0.000000\n2.843078 4.924355 0.000000\n-0.000000 -0.000000 9.231067\nK Mn F\n4 2 12\ndirect\n0.000000 0.000000 0.897901 K\n0.000000 0.000000 0.397900 K\n0.666667 0.333334 0.626025 K\n0.333334 0.666667 0.126025 K\n0.666667 0.333334 0.243418 Mn\n0.333334 0.666667 0.743419 Mn\n0.644218 0.822109 0.634391 F\n0.355783 0.177892 0.134390 F\n0.822109 0.644218 0.134390 F\n0.177892 0.822109 0.634391 F\n0.483991 0.516010 0.859829 F\n0.032019 0.516010 0.859829 F\n0.967982 0.483991 0.359829 F\n0.177892 0.355783 0.634391 F\n0.483991 0.967982 0.859829 F\n0.516010 0.483991 0.359829 F\n0.516010 0.032019 0.359829 F\n0.822109 0.177892 0.134390 F\n",
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],
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"volume": 258.4758829265057,
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"formula_full": "K4 Mn2 F12",
"formula_reduced": "K2MnF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-9231",
"created_at": "2022-09-04T14:37:28.603156Z",
"updated_at": "2022-09-04T14:37:28.603181Z",
"structure_string": "Ta4 Zn2 O12\n1.0\n5.193872 0.001495 0.000073\n-0.001586 5.672721 0.001766\n0.000004 -0.000107 7.543069\nTa Zn O\n4 2 12\ndirect\n0.490498 0.000008 0.993939 Ta\n0.990502 0.499997 0.006074 Ta\n0.990486 0.499959 0.493939 Ta\n0.490490 0.000049 0.506073 Ta\n0.458961 0.500186 0.750004 Zn\n0.958960 -0.000178 0.250007 Zn\n0.339259 0.000040 0.250005 O\n0.839257 0.499973 0.750008 O\n0.275952 0.271866 0.934008 O\n0.775951 0.228139 0.066005 O\n0.275645 0.728405 0.566018 O\n0.275132 0.728890 0.934006 O\n0.775134 0.771116 0.066006 O\n0.607549 -0.000060 0.750003 O\n0.775415 0.228629 0.434014 O\n0.275416 0.271378 0.565997 O\n0.775648 0.771603 0.433994 O\n0.107549 0.500065 0.250006 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.81987852081095,
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"volume": 222.244378212408,
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"formula_full": "Ta4 Zn2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 44
}
]
}