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{
"id": "jvasp-111680",
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"structure_string": "Mn2 Nb6 Se12\n1.0\n6.095085 0.000000 -0.000000\n-3.047542 5.278498 -0.000000\n-0.000000 0.000000 12.926882\nMn Nb Se\n2 6 12\ndirect\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.001383 Nb\n0.666667 0.333333 -0.001383 Nb\n0.666667 0.333333 0.501383 Nb\n0.333333 0.666667 0.498617 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.673761 0.665859 0.129691 Se\n0.007903 0.334141 0.870309 Se\n0.326238 -0.007903 0.870309 Se\n0.665859 0.673762 0.870309 Se\n0.665858 -0.007903 0.629691 Se\n0.673761 0.007903 0.370309 Se\n0.326238 0.334141 0.629691 Se\n-0.007903 0.665859 0.370309 Se\n-0.007903 0.326238 0.129691 Se\n0.334141 0.326238 0.370309 Se\n0.007903 0.673762 0.629691 Se\n0.334141 0.007903 0.129691 Se\n",
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{
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"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.829954 4.367711 0.010626\n-4.829954 4.367711 -0.010626\n-1.811237 0.000000 5.015968\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.745601 0.745601 0.750000 Li\n0.246502 0.246502 0.250000 Li\n0.092720 0.092720 0.750000 Sc\n0.905204 0.905205 0.250000 Fe\n0.209682 0.611626 0.758633 Si\n0.394534 0.790587 0.266886 Si\n0.611626 0.209683 0.741368 Si\n0.790586 0.394534 0.233115 Si\n0.887564 0.636219 0.158514 O\n0.664346 0.368021 0.469834 O\n0.374088 0.114095 0.653924 O\n0.627350 0.353074 0.959248 O\n0.368021 0.664346 0.030166 O\n0.200689 0.962133 0.164782 O\n0.353074 0.627351 0.540753 O\n0.114094 0.374089 0.846077 O\n0.791126 0.024839 0.866726 O\n0.024838 0.791126 0.633274 O\n0.636219 0.887564 0.341486 O\n0.962133 0.200689 0.335218 O\n",
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{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
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{
"id": "jvasp-19151",
"created_at": "2022-09-04T14:38:35.535924Z",
"updated_at": "2022-09-04T14:38:35.535947Z",
"structure_string": "Y1 Cu3 Sb4 O12\n1.0\n6.453046 0.000003 -2.281628\n-3.226467 5.588550 -2.281474\n-0.000118 -0.000014 6.844553\nY Cu Sb O\n1 3 4 12\ndirect\n0.999997 0.999996 0.999995 Y\n0.499997 0.999997 0.500001 Cu\n0.500000 0.500000 0.999997 Cu\n0.000003 0.500004 0.500001 Cu\n0.500001 0.000002 0.000002 Sb\n1.000000 0.000000 0.499999 Sb\n0.000000 0.500000 -0.000000 Sb\n0.499999 0.499999 0.499999 Sb\n0.706456 0.539283 0.832819 O\n0.167183 0.293532 0.460710 O\n0.539241 0.832797 0.706426 O\n0.706459 0.873633 0.167175 O\n0.126375 0.832812 0.293572 O\n0.167181 0.706474 0.873649 O\n0.293547 0.460718 0.167179 O\n0.832817 0.706472 0.539293 O\n0.873623 0.167185 0.706429 O\n0.832821 0.293532 0.126353 O\n0.460759 0.167201 0.293578 O\n0.293541 0.126366 0.832823 O\n",
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{
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"created_at": "2022-09-04T14:38:32.906103Z",
"updated_at": "2022-09-04T14:38:32.906130Z",
"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
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{
"id": "jvasp-118974",
"created_at": "2022-09-04T14:38:31.341473Z",
"updated_at": "2022-09-04T14:38:31.341493Z",
"structure_string": "Ca4 Fe2 Os2 O12\n1.0\n5.571793 0.000000 0.000000\n-0.000000 4.399933 3.082192\n-0.000000 -0.012842 9.363963\nCa Fe Os O\n4 2 2 12\ndirect\n0.442349 0.765272 0.749151 Ca\n0.057651 0.765272 0.249151 Ca\n0.557650 0.234728 0.250848 Ca\n0.942349 0.234728 0.750848 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 -0.000000 Os\n0.972181 0.347468 0.247371 O\n0.527818 0.347468 0.747371 O\n0.205690 0.256875 0.549556 O\n0.294310 0.256875 0.049556 O\n0.794310 0.743124 0.450443 O\n0.800720 0.154675 0.048202 O\n0.199279 0.845325 0.951798 O\n0.300720 0.845324 0.451798 O\n0.472181 0.652532 0.252629 O\n0.699279 0.154676 0.548201 O\n0.705690 0.743125 0.950443 O\n0.027818 0.652532 0.752629 O\n",
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{
"id": "jvasp-20787",
"created_at": "2022-09-04T14:38:32.719754Z",
"updated_at": "2022-09-04T14:38:32.719790Z",
"structure_string": "U8 C12\n1.0\n6.594844 0.000000 -2.331630\n-3.297422 5.711302 -2.331630\n-0.000000 -0.000000 6.994889\nU C\n8 12\ndirect\n0.097792 0.097792 0.097792 U\n0.000000 0.902208 0.500000 U\n0.500000 0.000000 0.902208 U\n0.000000 0.402208 0.500000 U\n0.500000 0.000000 0.402208 U\n0.402208 0.500000 -0.000000 U\n0.597792 0.597792 0.597792 U\n0.902207 0.500000 -0.000000 U\n0.786218 0.036219 0.750000 C\n0.036219 0.750000 0.786219 C\n0.750000 0.786218 0.036218 C\n0.713781 0.463781 0.250000 C\n0.250000 0.713781 0.463781 C\n0.963781 0.213781 0.750000 C\n0.213781 0.750000 0.963782 C\n0.536218 0.286218 0.250000 C\n0.286218 0.250000 0.536219 C\n0.750000 0.963781 0.213781 C\n0.250000 0.536218 0.286219 C\n0.463781 0.250000 0.713781 C\n",
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{
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"created_at": "2022-09-04T14:38:34.781309Z",
"updated_at": "2022-09-04T14:38:34.781330Z",
"structure_string": "Na4 Mg4 F12\n1.0\n5.367134 0.000000 0.000000\n-0.000000 5.527866 0.000000\n0.000000 0.000000 7.691164\nNa Mg F\n4 4 12\ndirect\n0.012999 0.949480 0.750000 Na\n0.512999 0.550522 0.250000 Na\n0.487000 0.449479 0.750000 Na\n0.987000 0.050521 0.250000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.595038 0.031127 0.750000 F\n0.095038 0.468873 0.250000 F\n0.700622 0.296345 0.049660 F\n0.200623 0.203655 0.950340 F\n0.799376 0.796346 0.450340 F\n0.200623 0.203655 0.549660 F\n0.299377 0.703656 0.950340 F\n0.799376 0.796346 0.049660 F\n0.404961 0.968873 0.250000 F\n0.700622 0.296345 0.450340 F\n0.299377 0.703656 0.549660 F\n0.904961 0.531128 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:38:32.746759Z",
"updated_at": "2022-09-04T14:38:32.746787Z",
"structure_string": "Tl2 Bi4 Cl14\n1.0\n6.546115 0.023358 2.113671\n1.924936 8.274065 2.146782\n0.033596 0.093729 10.699076\nTl Bi Cl\n2 4 14\ndirect\n0.082171 0.664766 0.129354 Tl\n0.917830 0.335235 0.870645 Tl\n0.319550 0.126354 0.166837 Bi\n0.680451 0.873647 0.833163 Bi\n0.416857 0.753265 0.534240 Bi\n0.583145 0.246736 0.465759 Bi\n0.306600 0.445049 0.626976 Cl\n0.693402 0.554952 0.373023 Cl\n0.730854 0.653377 0.667912 Cl\n0.269147 0.346624 0.332087 Cl\n0.644170 0.956168 0.349456 Cl\n0.355832 0.043833 0.650543 Cl\n0.091191 0.746148 0.802591 Cl\n0.164528 0.852125 0.366298 Cl\n0.362206 0.370324 0.970272 Cl\n0.908810 0.253853 0.197409 Cl\n0.255962 0.990580 0.985373 Cl\n0.744040 0.009421 0.014627 Cl\n0.835474 0.147876 0.633702 Cl\n0.637796 0.629677 0.029727 Cl\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:38:32.789407Z",
"updated_at": "2022-09-04T14:38:32.789433Z",
"structure_string": "Ag12 S4 Br4\n1.0\n6.760810 0.119213 0.000000\n-0.004782 6.761859 0.000000\n0.000000 -0.000000 9.897123\nAg S Br\n12 4 4\ndirect\n0.550622 -0.000893 0.750000 Ag\n0.671411 0.328589 0.500000 Ag\n0.671411 0.328589 -0.000000 Ag\n0.328589 0.671411 -0.000000 Ag\n0.793469 0.793468 0.423061 Ag\n0.206532 0.206532 0.576938 Ag\n0.328589 0.671411 0.500000 Ag\n0.206532 0.206532 -0.076938 Ag\n-0.000893 0.550622 0.750000 Ag\n0.449378 0.000893 0.250000 Ag\n0.000893 0.449378 0.250000 Ag\n0.793469 0.793468 0.076938 Ag\n0.500000 -0.000000 -0.000000 S\n0.000000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.519012 0.519012 0.750000 Br\n-0.021374 -0.021374 0.750000 Br\n0.021374 0.021374 0.250000 Br\n0.480988 0.480988 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
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{
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"created_at": "2022-09-04T14:38:28.804724Z",
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"structure_string": "Nd4 B4 O12\n1.0\n6.312765 -0.116882 -0.202045\n-1.999625 6.286765 -0.043790\n-1.939403 -1.029451 6.243841\nNd B O\n4 4 12\ndirect\n0.432152 0.808587 0.211284 Nd\n0.567850 0.191414 0.788717 Nd\n0.072852 0.276594 0.358681 Nd\n0.927151 0.723408 0.641320 Nd\n0.505888 0.278268 0.278126 B\n0.494114 0.721733 0.721875 B\n0.969961 0.756834 0.207210 B\n0.030041 0.243168 0.792791 B\n0.382536 0.129745 0.381365 O\n0.617467 0.870257 0.618636 O\n0.989707 0.242451 0.983218 O\n0.010296 0.757550 0.016782 O\n0.628445 0.200590 0.170295 O\n0.493269 0.480704 0.285658 O\n0.852025 0.874479 0.277825 O\n0.147978 0.125523 0.722175 O\n0.914466 0.351780 0.643625 O\n0.506734 0.519297 0.714343 O\n0.371558 0.799411 0.829705 O\n0.085536 0.648221 0.356375 O\n",
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"volume_molar": 7.321879235802204,
"formula_full": "Nd4 B4 O12",
"formula_reduced": "NdBO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1913909166666663,
"spacegroup": 2
}
]
}