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{
"id": "jvasp-117414",
"created_at": "2022-09-04T14:38:49.834036Z",
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"structure_string": "Li2 Mn4 F18\n1.0\n4.723885 0.179720 -0.519484\n-1.261188 7.665857 -2.706513\n1.130878 0.213463 7.415320\nLi Mn F\n2 4 18\ndirect\n0.102659 0.178183 0.393792 Li\n-0.102659 0.821817 0.606209 Li\n0.586675 0.221409 0.771250 Mn\n0.331304 0.658265 0.813700 Mn\n0.668695 0.341734 0.186301 Mn\n0.413324 0.778591 0.228751 Mn\n0.796754 0.233346 0.575430 F\n0.524862 0.552846 0.185765 F\n0.712757 0.870192 0.367070 F\n-0.131779 0.335718 -0.045209 F\n0.059022 0.537013 0.673549 F\n0.609455 0.776552 0.000562 F\n0.817618 0.148978 0.178429 F\n0.182380 0.851022 0.821572 F\n0.131778 0.664283 0.045209 F\n0.940977 0.462987 0.326452 F\n0.713737 0.021811 0.759674 F\n0.287241 0.129808 0.632930 F\n0.475137 0.447154 0.814236 F\n0.203245 0.766654 0.424570 F\n0.286262 -0.021811 0.240327 F\n0.573704 0.667086 0.630444 F\n0.390543 0.223449 -0.000561 F\n0.426295 0.332914 0.369557 F\n",
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{
"id": "jvasp-118992",
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"updated_at": "2022-09-04T14:38:52.618261Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842622 -0.016724 -0.029141\n-1.393850 7.285264 -1.365468\n0.101852 0.053210 9.520952\nLi Mn Co O\n7 2 3 12\ndirect\n0.750377 0.000734 0.743921 Li\n0.249622 -0.000734 0.256079 Li\n0.424199 0.348654 0.757301 Li\n0.918057 0.336574 0.250015 Li\n0.081942 0.663426 0.749985 Li\n0.575800 0.651346 0.242698 Li\n-0.000000 0.500000 -0.000000 Li\n0.660683 0.821394 0.996421 Mn\n0.339316 0.178606 0.003579 Mn\n0.833477 0.166900 0.501528 Co\n0.499999 0.500000 0.500000 Co\n0.166522 0.833100 0.498472 Co\n0.623732 0.747831 0.605992 O\n0.209576 0.918888 0.888904 O\n0.710399 0.920578 0.391286 O\n0.869713 0.239093 0.885683 O\n0.376266 0.252169 0.394008 O\n0.551471 0.602792 0.879593 O\n0.043056 0.585861 0.391020 O\n0.289599 0.079422 0.608714 O\n0.790423 0.081112 0.111096 O\n0.956943 0.414139 0.608980 O\n0.448527 0.397208 0.120407 O\n0.130286 0.760907 0.114317 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-4894",
"created_at": "2022-09-04T14:37:37.535906Z",
"updated_at": "2022-09-04T14:37:37.535928Z",
"structure_string": "Ta4 Te16 Ir4\n1.0\n3.842058 0.000000 0.000000\n0.000000 12.618295 0.000000\n0.000000 0.000000 13.471993\nTa Te Ir\n4 16 4\ndirect\n0.000000 0.553611 0.003880 Ta\n0.500000 0.446388 0.503880 Ta\n0.000000 0.771385 0.491445 Ta\n0.500000 0.228615 0.991445 Ta\n0.500000 0.085307 0.137254 Te\n0.000000 0.914693 0.637254 Te\n0.500000 0.155825 0.595322 Te\n0.000000 0.844175 0.095322 Te\n0.500000 0.307282 0.354501 Te\n0.000000 0.692717 0.854501 Te\n0.500000 0.434563 0.891567 Te\n0.000000 0.565437 0.391567 Te\n0.000000 0.064960 0.395875 Te\n0.500000 0.935039 0.895875 Te\n0.000000 0.177775 0.849311 Te\n0.500000 0.822225 0.349311 Te\n0.000000 0.347207 0.105964 Te\n0.500000 0.652792 0.605964 Te\n0.000000 0.395774 0.646134 Te\n0.500000 0.604225 0.146135 Te\n0.000000 0.034250 -0.000185 Ir\n0.500000 0.965749 0.499815 Ir\n0.000000 0.255205 0.491989 Ir\n0.500000 0.744795 0.991989 Ir\n",
"nsites": 24,
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"elements": [
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"volume": 653.1252013334051,
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"formula_full": "Ta4 Te16 Ir4",
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{
"id": "jvasp-59552",
"created_at": "2022-09-04T14:37:45.407392Z",
"updated_at": "2022-09-04T14:37:45.407402Z",
"structure_string": "Sm6 F18\n1.0\n3.483493 -6.033588 0.000000\n3.483493 6.033588 -0.000000\n-0.000000 0.000000 6.953704\nSm F\n6 18\ndirect\n0.328661 0.328661 0.500000 Sm\n0.328662 -0.000000 0.000000 Sm\n-0.000000 0.328662 0.000000 Sm\n-0.000000 0.671338 0.500000 Sm\n0.671338 -0.000000 0.500000 Sm\n0.671338 0.671338 0.000000 Sm\n0.343587 -0.000002 0.666408 F\n0.656413 0.000001 0.166409 F\n-0.000002 0.343587 0.333591 F\n0.343588 0.343587 0.166409 F\n-0.000002 0.656411 0.166409 F\n0.343587 0.343588 0.833591 F\n0.656411 -0.000002 0.833591 F\n0.343588 0.000001 0.333591 F\n0.333332 0.666667 0.000002 F\n0.000001 0.656413 0.833591 F\n0.000001 0.343588 0.666408 F\n0.666667 0.333332 0.500002 F\n0.666667 0.333332 -0.000002 F\n0.333332 0.666667 0.499997 F\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.656413 0.656411 0.333591 F\n0.656411 0.656413 0.666408 F\n",
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{
"id": "jvasp-57069",
"created_at": "2022-09-04T14:37:45.294818Z",
"updated_at": "2022-09-04T14:37:45.294847Z",
"structure_string": "Ba2 Ga4 B4 O14\n1.0\n5.844336 -0.000000 -0.000000\n-0.000000 7.050121 -2.116898\n-0.000000 0.022333 7.361043\nBa Ga B O\n2 4 4 14\ndirect\n0.750000 0.195753 0.195753 Ba\n0.250000 0.804247 0.804246 Ba\n0.750000 0.126590 0.709797 Ga\n0.250000 0.290202 0.873410 Ga\n0.750000 0.709797 0.126590 Ga\n0.250000 0.873410 0.290202 Ga\n0.250000 0.504818 0.282474 B\n0.750000 0.495182 0.717525 B\n0.750000 0.717525 0.495182 B\n0.250000 0.282474 0.504818 B\n0.750000 0.585949 0.319902 O\n0.750000 0.905697 0.507835 O\n0.750000 0.507835 0.905697 O\n0.250000 0.680097 0.414050 O\n0.250000 0.094303 0.492164 O\n0.250000 0.334405 0.334405 O\n0.750000 0.665594 0.665594 O\n0.500000 0.867494 0.132506 O\n0.750000 0.319902 0.585949 O\n0.000000 0.867494 0.132506 O\n0.250000 0.414050 0.680097 O\n0.500000 0.132506 0.867494 O\n0.000000 0.132506 0.867494 O\n0.250000 0.492164 0.094303 O\n",
"nsites": 24,
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{
"id": "jvasp-44409",
"created_at": "2022-09-04T14:37:52.746394Z",
"updated_at": "2022-09-04T14:37:52.746413Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n0.000000 4.861464 -0.005624\n5.923740 0.000000 0.000000\n0.000000 -0.032490 -9.809450\nTi Mn P O\n1 3 4 16\ndirect\n0.943669 0.500000 0.275787 Ti\n0.077032 0.000000 0.718210 Mn\n0.431475 0.000000 0.220246 Mn\n0.580793 0.500000 0.780178 Mn\n0.107876 0.500000 0.596963 P\n0.370912 0.500000 0.091072 P\n0.608533 0.000000 0.903474 P\n0.910979 0.000000 0.409429 P\n0.771926 0.791906 0.334462 O\n0.796258 0.500000 0.618726 O\n0.675019 0.500000 0.132977 O\n0.754854 0.204856 0.833763 O\n0.754854 0.795144 0.833763 O\n0.655378 0.000000 0.057788 O\n0.338553 0.500000 0.937927 O\n0.220679 0.000000 0.387852 O\n0.215467 0.300939 0.164567 O\n0.295773 0.000000 0.877301 O\n0.771926 0.208094 0.334462 O\n0.255238 0.705193 0.663095 O\n0.255238 0.294807 0.663095 O\n0.151990 0.500000 0.439193 O\n0.215467 0.699061 0.164567 O\n0.840098 0.000000 0.561098 O\n",
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{
"id": "jvasp-45776",
"created_at": "2022-09-04T14:38:00.089688Z",
"updated_at": "2022-09-04T14:38:00.089711Z",
"structure_string": "Li4 V4 F16\n1.0\n0.000000 5.229115 -0.088600\n5.577814 0.000000 0.000000\n0.000000 -3.962146 -9.829829\nLi V F\n4 4 16\ndirect\n0.368190 0.132702 0.207330 Li\n0.631809 0.632701 0.292670 Li\n0.368189 0.367298 0.707330 Li\n0.631809 0.867298 0.792670 Li\n0.761193 0.151968 0.506444 V\n0.238805 0.651968 0.993556 V\n0.761193 0.348031 0.006444 V\n0.238805 0.848031 0.493556 V\n-0.009227 0.133432 0.126944 F\n-0.014087 0.619729 0.096555 F\n0.526079 0.149459 0.865350 F\n0.503681 0.614244 0.892511 F\n0.014086 0.119729 0.403445 F\n0.009227 0.633431 0.373056 F\n-0.009228 0.366568 0.626944 F\n0.014086 0.380271 0.903446 F\n0.496318 0.385755 0.107489 F\n0.473919 0.850540 0.134650 F\n0.473919 0.649459 0.634650 F\n0.009226 0.866568 0.873056 F\n0.526079 0.350541 0.365350 F\n0.503681 0.885755 0.392511 F\n-0.014087 0.880270 0.596555 F\n0.496317 0.114245 0.607489 F\n",
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{
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"created_at": "2022-09-04T14:37:45.877060Z",
"updated_at": "2022-09-04T14:37:45.877091Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n0.000000 4.397410 -0.039853\n5.918040 0.000000 0.000000\n0.000000 -0.446654 -8.068920\nH C N Cl\n16 4 2 2\ndirect\n0.031680 0.750000 0.974805 H\n0.252413 0.105276 0.126867 H\n0.298830 0.099063 0.440953 H\n0.793698 0.401412 0.279180 H\n0.206303 0.598588 0.720820 H\n0.206303 0.901412 0.720820 H\n0.747588 0.605276 0.873133 H\n0.701170 0.900937 0.559047 H\n0.252413 0.394724 0.126867 H\n0.701170 0.599063 0.559047 H\n0.747588 0.894724 0.873133 H\n0.022059 0.250000 0.551200 H\n0.977942 0.750000 0.448800 H\n0.298830 0.400937 0.440953 H\n0.968320 0.250000 0.025194 H\n0.793698 0.098588 0.279180 H\n0.152517 0.250000 0.438293 C\n0.939109 0.250000 0.285184 C\n0.847484 0.750000 0.561707 C\n0.060892 0.750000 0.714816 C\n0.116255 0.250000 0.131317 N\n0.883746 0.750000 0.868683 N\n0.396659 0.750000 0.161100 Cl\n0.603342 0.250000 0.838899 Cl\n",
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{
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"created_at": "2022-09-04T14:37:59.283387Z",
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"structure_string": "Co2 Mo2 H4 Se2 O14\n1.0\n4.958240 -0.012128 0.009636\n-2.275701 6.174911 -0.001450\n-1.140299 -0.724050 8.707945\nCo Mo H Se O\n2 2 4 2 14\ndirect\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.206630 0.405803 0.105347 Mo\n0.793370 0.594197 0.894654 Mo\n0.616226 0.140855 0.356093 H\n0.454046 0.247450 0.480296 H\n0.545954 0.752549 0.519705 H\n0.383774 0.859145 0.643908 H\n0.873674 0.822240 0.260423 Se\n0.126326 0.177759 0.739578 Se\n0.360219 0.414495 0.869065 O\n0.335727 0.020689 0.776507 O\n0.856516 0.538419 0.710417 O\n0.364482 0.742910 0.562912 O\n0.196231 0.269517 0.565617 O\n0.803769 0.730482 0.434384 O\n0.269606 0.157656 0.103146 O\n0.143484 0.461580 0.289584 O\n0.664273 0.979311 0.223494 O\n0.639781 0.585505 0.130936 O\n0.730394 0.842344 0.896855 O\n0.168249 0.695642 0.012792 O\n0.635518 0.257089 0.437089 O\n0.831751 0.304358 0.987209 O\n",
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{
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"created_at": "2022-09-04T14:37:38.634693Z",
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"structure_string": "Ni3 Sn1 P4 O16\n1.0\n0.000000 4.740446 0.008803\n5.729145 0.000000 0.000000\n0.000000 -0.052339 -9.688488\nNi Sn P O\n3 1 4 16\ndirect\n0.928616 0.500000 0.730208 Ni\n0.575242 0.500000 0.223280 Ni\n0.422695 0.000000 0.769916 Ni\n0.068967 0.000000 0.276680 Sn\n0.869743 0.000000 0.596258 P\n0.627318 0.000000 0.076846 P\n0.379206 0.500000 0.908377 P\n0.123159 0.500000 0.420672 P\n0.283235 0.709261 0.345672 O\n0.190841 0.000000 0.609621 O\n0.311049 0.000000 0.106233 O\n0.221041 0.289188 0.835062 O\n0.221041 0.710811 0.835062 O\n0.324772 0.500000 0.063631 O\n0.678557 0.000000 0.923226 O\n0.810878 0.500000 0.387688 O\n0.781392 0.208527 0.155259 O\n0.699987 0.500000 0.888811 O\n0.283235 0.290739 0.345672 O\n0.717710 0.787553 0.666186 O\n0.717710 0.212447 0.666186 O\n0.801798 0.000000 0.439150 O\n0.781392 0.791472 0.155259 O\n0.180426 0.500000 0.575052 O\n",
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{
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"created_at": "2022-09-04T14:37:45.858698Z",
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"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
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"density_atomic": 0.07912782379675372,
"volume": 303.3067111973907,
"volume_molar": 7.610648784513979,
"formula_full": "Cr2 Sb2 P4 O16",
"formula_reduced": "CrSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.0479552083333337,
"spacegroup": 11
},
{
"id": "jvasp-41334",
"created_at": "2022-09-04T14:37:34.790532Z",
"updated_at": "2022-09-04T14:37:34.790553Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.5721405424726385,
"density_atomic": 0.11860422206372548,
"volume": 202.35367327062704,
"volume_molar": 5.077509598911523,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5546596125,
"spacegroup": 5
}
]
}