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{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
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{
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"structure_string": "V2 Zn2 Si2 O10\n1.0\n5.190193 0.016341 -0.115733\n-1.135383 5.347220 0.005815\n-1.923446 -2.439134 6.413692\nV Zn Si O\n2 2 2 10\ndirect\n0.500132 0.998408 0.500839 V\n0.500129 -0.001591 0.000839 V\n0.218947 0.328990 0.723798 Zn\n0.781325 0.667844 0.277933 Zn\n0.815413 0.648500 0.761268 Si\n0.184849 0.348313 0.240422 Si\n0.573896 0.648278 0.870467 O\n0.744305 0.775315 0.575965 O\n0.426355 0.348564 0.131205 O\n0.255952 0.221487 0.425720 O\n0.166539 0.655764 0.335969 O\n0.868322 0.186631 0.060541 O\n0.833724 0.341048 0.665744 O\n0.131935 0.810197 0.941150 O\n0.604560 0.958384 0.269036 O\n0.395684 0.038455 0.732656 O\n",
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],
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{
"id": "jvasp-48202",
"created_at": "2022-09-04T14:37:56.995457Z",
"updated_at": "2022-09-04T14:37:56.995488Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n0.000000 5.842740 0.000000\n-7.313700 2.921371 0.117111\n-0.810019 0.000000 4.903661\nLi V P O\n2 2 2 10\ndirect\n0.135994 0.728012 0.052249 Li\n0.864006 0.271988 0.947751 Li\n0.221100 0.000000 0.500000 V\n0.778899 0.000000 0.500000 V\n0.642037 0.715924 0.719522 P\n0.357963 0.284076 0.280478 P\n0.376115 0.805691 0.823898 O\n0.818193 0.805691 0.823898 O\n0.051764 0.896473 0.315779 O\n0.581795 0.836410 0.415294 O\n0.744389 0.511221 0.755517 O\n0.255611 0.488779 0.244483 O\n0.418205 0.163590 0.584705 O\n0.948236 0.103527 0.684221 O\n0.181807 0.194309 0.176102 O\n0.623884 0.194309 0.176102 O\n",
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],
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"density": 2.6832717768360763,
"density_atomic": 0.07655897269204726,
"volume": 208.98922017094984,
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"formula_full": "Li2 V2 P2 O10",
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"spacegroup": 12
},
{
"id": "jvasp-22976",
"created_at": "2022-09-04T14:37:32.718733Z",
"updated_at": "2022-09-04T14:37:32.718759Z",
"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n0.000000 6.700561 -0.036093\n8.962680 0.000000 0.000000\n0.000000 -2.928827 -6.574523\nCa Ti Ge O\n4 4 4 20\ndirect\n0.749891 0.423789 0.754044 Ca\n0.250107 0.923789 0.745955 Ca\n0.250108 0.576211 0.245955 Ca\n0.749892 0.076211 0.254044 Ca\n0.250610 0.247483 0.990869 Ti\n0.749389 0.747483 0.509130 Ti\n0.749389 0.752517 0.009130 Ti\n0.250610 0.252517 0.490869 Ti\n0.750916 0.068259 0.751546 Ge\n0.249082 0.568259 0.748453 Ge\n0.750917 0.431741 0.251546 Ge\n0.249083 0.931741 0.248453 Ge\n0.059200 0.693274 0.575168 O\n0.438768 0.807041 0.422846 O\n0.561232 0.307041 0.077153 O\n0.249459 0.182149 0.749492 O\n0.750540 0.682149 0.750506 O\n0.750540 0.817851 0.250507 O\n0.249459 0.317851 0.249493 O\n0.940798 0.193274 0.924830 O\n0.059201 0.806726 0.075169 O\n0.142828 0.042256 0.392831 O\n0.357496 0.458744 0.605223 O\n0.642503 0.958744 0.894775 O\n0.642503 0.541256 0.394776 O\n0.357496 0.041256 0.105224 O\n0.438767 0.692959 0.922846 O\n0.857171 0.542256 0.107168 O\n0.857171 0.957744 0.607168 O\n0.142828 0.457744 0.892831 O\n0.940799 0.306726 0.424831 O\n0.561231 0.192959 0.577153 O\n",
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],
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"formula_full": "Ca4 Ti4 Ge4 O20",
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},
{
"id": "jvasp-9981",
"created_at": "2022-09-04T14:37:14.190323Z",
"updated_at": "2022-09-04T14:37:14.190342Z",
"structure_string": "Na2 Ge2 Sb2 O10\n1.0\n5.459699 -0.019285 -1.412125\n-1.973141 5.090717 -1.412125\n0.007782 0.011319 7.304916\nNa Ge Sb O\n2 2 2 10\ndirect\n0.334646 0.665355 0.750000 Na\n0.665355 0.334647 0.250000 Na\n0.313456 0.686545 0.250000 Ge\n0.686544 0.313457 0.750000 Ge\n-0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.081531 0.918470 0.750000 O\n0.918470 0.081532 0.250000 O\n0.087325 0.684305 0.382427 O\n0.315696 0.912676 0.117572 O\n0.912675 0.315696 0.617573 O\n0.684305 0.087326 0.882427 O\n0.373400 0.246215 0.573783 O\n0.753786 0.626601 0.926217 O\n0.626601 0.753787 0.426217 O\n0.246215 0.373400 0.073782 O\n",
"nsites": 16,
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"density_atomic": 0.0788456058311302,
"volume": 202.92823970772005,
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"formula_full": "Na2 Ge2 Sb2 O10",
"formula_reduced": "NaGeSbO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
},
{
"id": "jvasp-100424",
"created_at": "2022-09-04T14:36:44.055724Z",
"updated_at": "2022-09-04T14:36:44.055755Z",
"structure_string": "Ca1 Bi1 N1 O5\n1.0\n4.282101 0.016253 -6.511296\n-0.285214 3.588135 -6.912133\n0.022894 -0.016253 7.793129\nCa Bi N O\n1 1 1 5\ndirect\n0.827976 0.827974 -0.000001 Ca\n0.183237 0.183237 -0.000000 Bi\n0.503975 0.503974 -0.000001 N\n0.268861 0.768860 0.500000 O\n0.738957 0.238957 0.499999 O\n0.789127 0.546488 0.242637 O\n0.303851 0.546489 0.757361 O\n0.415018 0.415017 -0.000001 O\n",
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"elements": [
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],
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"density": 4.755289050867842,
"density_atomic": 0.06677979299656658,
"volume": 119.79671755513395,
"volume_molar": 9.017908696287247,
"formula_full": "Ca1 Bi1 N1 O5",
"formula_reduced": "CaBiNO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.40286318375,
"spacegroup": 44
},
{
"id": "jvasp-8411",
"created_at": "2022-09-04T14:36:43.713674Z",
"updated_at": "2022-09-04T14:36:43.713695Z",
"structure_string": "Ba1 Cu1 Re1 O5\n1.0\n3.797372 0.000000 -0.000000\n0.000000 3.797372 0.000000\n0.000000 0.000000 7.772965\nBa Cu Re O\n1 1 1 5\ndirect\n0.000000 0.000000 0.977805 Ba\n0.500000 0.500000 0.697174 Cu\n0.500000 0.500000 0.337678 Re\n0.500000 0.000000 0.346152 O\n0.000000 0.500000 0.346152 O\n0.500000 0.000000 0.738634 O\n0.000000 0.500000 0.738634 O\n0.500000 0.500000 0.093858 O\n",
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],
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"formula_full": "Ba1 Cu1 Re1 O5",
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"spacegroup": 99
},
{
"id": "jvasp-11400",
"created_at": "2022-09-04T14:37:34.115931Z",
"updated_at": "2022-09-04T14:37:34.115973Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n5.455377 0.006063 -1.377767\n-1.995926 5.077150 -1.377767\n-0.005526 -0.008119 7.408524\nCa Ta Al O\n2 2 2 10\ndirect\n0.332820 0.667178 0.749999 Ca\n0.667178 0.332821 0.249999 Ca\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.683440 0.316559 0.749999 Al\n0.316559 0.683440 0.249999 Al\n0.075383 0.924616 0.749999 O\n0.924616 0.075384 0.249999 O\n0.097831 0.691102 0.386391 O\n0.308897 0.902168 0.113608 O\n0.902168 0.308897 0.613607 O\n0.691101 0.097831 0.886391 O\n0.367876 0.251525 0.585034 O\n0.748473 0.632123 0.914964 O\n0.632122 0.748474 0.414965 O\n0.251525 0.367877 0.085034 O\n",
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"formula_full": "Ca2 Ta2 Al2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
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"formula_full": "Ca2 Ti2 Si2 O10",
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},
{
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"created_at": "2022-09-04T14:38:41.692268Z",
"updated_at": "2022-09-04T14:38:41.692288Z",
"structure_string": "Ca2 Al2 Si2 O10\n1.0\n5.252067 -0.002593 1.227906\n-1.901257 4.895860 1.227906\n0.020643 0.030146 6.975509\nCa Al Si O\n2 2 2 10\ndirect\n0.673158 0.326843 0.750001 Ca\n0.326842 0.673158 0.250001 Ca\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.316054 0.683947 0.750001 Si\n0.683946 0.316055 0.250001 Si\n0.938195 0.061807 0.750000 O\n0.061805 0.938195 0.250001 O\n0.307131 0.884321 0.893776 O\n0.692869 0.115681 0.106225 O\n0.115680 0.692869 0.606225 O\n0.884320 0.307132 0.393776 O\n0.632136 0.757262 0.600988 O\n0.367864 0.242740 0.399013 O\n0.242739 0.367865 0.899013 O\n0.757261 0.632137 0.100988 O\n",
"nsites": 16,
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"volume": 178.9406026870711,
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"formula_full": "Ca2 Al2 Si2 O10",
"formula_reduced": "CaAlSiO5",
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},
{
"id": "jvasp-9494",
"created_at": "2022-09-04T14:38:32.205659Z",
"updated_at": "2022-09-04T14:38:32.205678Z",
"structure_string": "Zn2 Co2 P2 O10\n1.0\n5.256665 0.091017 -0.017231\n-0.753994 5.273889 -0.014372\n-1.882693 -2.235679 6.171270\nZn Co P O\n2 2 2 10\ndirect\n0.866789 0.719972 0.246460 Zn\n0.143401 0.271573 0.724453 Zn\n0.505081 0.995754 0.485445 Co\n0.505077 0.995749 0.985446 Co\n0.128932 0.308571 0.229068 P\n0.881216 0.682929 0.741821 P\n0.263619 0.234749 0.051494 O\n0.167686 0.117468 0.364639 O\n0.746523 0.756744 0.919392 O\n0.842469 0.874025 0.606242 O\n0.783955 0.383319 0.597436 O\n0.192288 0.695712 0.847623 O\n0.226214 0.608175 0.373457 O\n0.817867 0.295790 0.123276 O\n0.436190 0.090613 0.735740 O\n0.573957 0.900880 0.235142 O\n",
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],
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"formula_full": "Zn2 Co2 P2 O10",
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"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-55545",
"created_at": "2022-09-04T14:37:11.676338Z",
"updated_at": "2022-09-04T14:37:11.676367Z",
"structure_string": "B3 P3 Pb3 O15\n1.0\n3.474778 -6.018493 0.000000\n3.474778 6.018493 -0.000000\n0.000000 0.000000 6.912984\nB P Pb O\n3 3 3 15\ndirect\n0.098541 0.098541 0.000000 B\n0.000000 0.901459 0.666667 B\n0.901459 0.000000 0.333333 B\n0.597444 0.597444 0.500000 P\n0.000000 0.402557 0.166667 P\n0.402557 0.000000 0.833333 P\n0.608978 0.608978 0.000000 Pb\n0.000000 0.391022 0.666667 Pb\n0.391022 0.000000 0.333333 Pb\n0.446531 0.862875 0.978221 O\n0.148209 0.334095 0.040144 O\n0.665905 0.814114 0.373477 O\n0.185887 0.851791 0.706810 O\n0.814114 0.665905 0.626523 O\n0.851791 0.185887 0.293190 O\n0.583657 0.137125 0.688446 O\n0.043285 0.043285 0.500000 O\n0.000000 0.956715 0.166667 O\n0.956715 0.000000 0.833333 O\n0.137125 0.583657 0.311554 O\n0.553470 0.416343 0.355112 O\n0.862875 0.446531 0.021779 O\n0.334095 0.148209 0.959855 O\n0.416343 0.553470 0.644888 O\n",
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"elements": [
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],
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}
]
}