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{
"id": "jvasp-9793",
"created_at": "2022-09-04T14:37:16.089657Z",
"updated_at": "2022-09-04T14:37:16.089677Z",
"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.298310 0.000000 0.000000\n0.000000 6.495611 0.000000\n0.000000 0.000000 7.656219\nCd Cu Si S\n2 4 2 8\ndirect\n0.126991 0.652239 0.000000 Cd\n0.626991 0.347761 0.500000 Cd\n0.130512 0.175780 0.748353 Cu\n0.630512 0.824220 0.751647 Cu\n0.130512 0.175780 0.251647 Cu\n0.630512 0.824220 0.248353 Cu\n0.122914 0.680507 0.500000 Si\n0.622914 0.319493 0.000000 Si\n0.032688 0.359357 0.500000 S\n0.464907 0.707922 0.500000 S\n0.964907 0.292078 0.000000 S\n0.495738 0.159492 0.224194 S\n0.495738 0.159492 0.775806 S\n0.995738 0.840508 0.724194 S\n0.532689 0.640643 0.000000 S\n0.995738 0.840508 0.275806 S\n",
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{
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"updated_at": "2022-09-04T14:37:08.317386Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.025917 0.000000 0.000000\n0.000000 5.311121 0.000000\n0.000000 0.000000 6.486314\nMg Si N\n4 4 8\ndirect\n0.988861 0.584446 0.877094 Mg\n0.488861 0.915554 0.377095 Mg\n0.488861 0.415554 0.122905 Mg\n0.988861 0.084446 0.622905 Mg\n-0.000019 0.070507 0.125429 Si\n0.499981 0.929492 0.874570 Si\n0.499981 0.429492 0.625429 Si\n-0.000019 0.570507 0.374570 Si\n0.409707 0.608854 0.845043 N\n0.909707 0.391146 0.154957 N\n0.909707 0.891146 0.345043 N\n0.409707 0.108854 0.654957 N\n0.347472 0.549409 0.404056 N\n0.347472 0.049409 0.095944 N\n0.847472 0.950591 0.904055 N\n0.847472 0.450591 0.595944 N\n",
"nsites": 16,
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"formula_full": "Mg4 Si4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-34169",
"created_at": "2022-09-04T14:37:28.445358Z",
"updated_at": "2022-09-04T14:37:28.445386Z",
"structure_string": "Er10 Bi2 Pt4\n1.0\n6.957132 0.000000 -3.435780\n-1.696760 6.747051 -3.435780\n-0.042054 -0.053939 8.676504\nEr Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 -0.000000 Er\n0.290727 0.790726 0.272889 Er\n0.482162 0.290726 0.272889 Er\n0.790726 0.982162 0.272889 Er\n0.517838 0.709273 0.727111 Er\n0.209274 0.017838 0.727111 Er\n0.017838 0.517838 0.727111 Er\n0.709274 0.209273 0.727111 Er\n0.982162 0.482162 0.272889 Er\n0.250000 0.250000 0.500000 Bi\n0.750000 0.750000 0.500000 Bi\n0.358870 0.858870 -0.000000 Pt\n0.141130 0.358870 -0.000000 Pt\n0.858870 0.641130 -0.000000 Pt\n0.641129 0.141130 -0.000000 Pt\n",
"nsites": 16,
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"elements": [
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"density": 11.779709890236365,
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"volume": 404.69754617111414,
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"formula_full": "Er10 Bi2 Pt4",
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"spacegroup": 140
},
{
"id": "jvasp-49860",
"created_at": "2022-09-04T14:37:08.565879Z",
"updated_at": "2022-09-04T14:37:08.565891Z",
"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n4.896151 0.006448 -0.000967\n-0.003463 4.896649 -0.002405\n-2.410667 -2.412979 8.452581\nBa Be P O F\n2 2 2 8 2\ndirect\n0.003538 0.003057 0.000425 Ba\n0.752651 0.254037 0.500477 Ba\n0.167089 0.652714 0.336086 Be\n0.402346 0.417696 0.836080 Be\n0.582915 0.561341 0.165385 P\n0.310993 0.833538 0.665389 P\n0.838290 0.736319 0.298695 O\n0.604740 0.604636 0.005540 O\n0.996339 0.834312 0.659305 O\n0.303784 0.684219 0.196837 O\n0.354126 0.855218 0.505487 O\n0.583725 0.246680 0.159228 O\n0.434017 0.554537 0.696918 O\n0.486031 0.088976 0.798606 O\n0.175502 0.334650 0.347444 F\n0.084207 0.425989 0.847351 F\n",
"nsites": 16,
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"elements": [
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"P",
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],
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"density": 4.266875454687847,
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"formula_full": "Ba2 Be2 P2 O8 F2",
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{
"id": "jvasp-34927",
"created_at": "2022-09-04T14:37:28.457669Z",
"updated_at": "2022-09-04T14:37:28.457691Z",
"structure_string": "Ba10 Bi6\n1.0\n5.130184 -8.885740 -0.000000\n5.130184 8.885740 0.000000\n0.000000 -0.000000 7.850397\nBa Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ba\n-0.000000 0.254870 0.750000 Ba\n0.254870 0.254870 0.250000 Ba\n0.745130 -0.000000 0.250000 Ba\n0.254870 -0.000000 0.750000 Ba\n0.745129 0.745129 0.750000 Ba\n-0.000000 0.745130 0.250000 Ba\n-0.000000 0.609658 0.750000 Bi\n0.609657 0.609657 0.250000 Bi\n0.390342 -0.000000 0.250000 Bi\n0.609658 -0.000000 0.750000 Bi\n0.390342 0.390342 0.750000 Bi\n-0.000000 0.390342 0.250000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.022354853276790664,
"volume": 715.7282493377659,
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"formula_full": "Ba10 Bi6",
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"spacegroup": 193
},
{
"id": "jvasp-11203",
"created_at": "2022-09-04T14:37:16.010512Z",
"updated_at": "2022-09-04T14:37:16.010542Z",
"structure_string": "K10 P4 Au2\n1.0\n2.808678 -4.864773 -0.000000\n2.808678 4.864773 0.000000\n-0.000000 0.000000 18.755308\nK P Au\n10 4 2\ndirect\n0.000000 0.000000 0.853854 K\n0.000000 0.000000 0.646146 K\n0.333334 0.666667 0.750000 K\n0.000000 0.000000 0.353854 K\n0.333334 0.666667 0.549150 K\n0.666667 0.333334 0.250000 K\n0.666667 0.333334 0.450850 K\n0.666667 0.333334 0.049150 K\n0.333334 0.666667 0.950850 K\n0.000000 0.000000 0.146146 K\n0.333334 0.666667 0.121221 P\n0.666667 0.333334 0.621221 P\n0.666667 0.333334 0.878779 P\n0.333334 0.666667 0.378779 P\n0.666667 0.333334 0.750000 Au\n0.333334 0.666667 0.250000 Au\n",
"nsites": 16,
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"elements": [
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"P",
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],
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"density": 2.9444489740373387,
"density_atomic": 0.031217725242071483,
"volume": 512.5293363283604,
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"formula_full": "K10 P4 Au2",
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"spacegroup": 194
},
{
"id": "jvasp-9291",
"created_at": "2022-09-04T14:37:28.507186Z",
"updated_at": "2022-09-04T14:37:28.507210Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n3.862080 0.055655 -0.070601\n-0.615029 6.931492 0.452063\n-1.602343 -1.648001 7.364589\nCa Cu O\n4 4 8\ndirect\n0.894351 0.134798 0.306632 Ca\n0.085414 0.842563 0.701515 Ca\n0.766813 0.714928 0.024973 Ca\n0.212935 0.262446 -0.016829 Ca\n0.602852 0.151957 0.650821 Cu\n0.287224 0.452212 0.639204 Cu\n0.692581 0.525150 0.368951 Cu\n0.376980 0.825414 0.357325 Cu\n0.875197 0.800356 0.351883 O\n0.792960 0.397917 0.147479 O\n0.186798 0.579443 0.860666 O\n0.104616 0.177008 0.656264 O\n0.683679 0.012682 0.851092 O\n0.486693 0.299306 0.452258 O\n0.296106 0.964683 0.157056 O\n0.493088 0.678059 0.555889 O\n",
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"volume": 199.38319956749584,
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"formula_full": "Ca4 Cu4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-10339",
"created_at": "2022-09-04T14:37:28.654431Z",
"updated_at": "2022-09-04T14:37:28.654452Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.729885 -0.000000 0.000000\n-1.864942 5.348269 -0.000000\n-0.000000 -0.000000 11.293585\nZn Mo O\n2 4 10\ndirect\n0.889625 0.779245 0.750000 Zn\n0.110378 0.220756 0.250000 Zn\n0.188054 0.376107 0.600741 Mo\n0.811948 0.623894 0.399258 Mo\n0.811948 0.623894 0.100742 Mo\n0.188054 0.376107 0.899259 Mo\n0.694232 0.388464 0.250000 O\n0.305770 0.611537 0.750000 O\n0.239691 0.479379 0.075778 O\n0.760313 0.520622 0.924221 O\n0.760313 0.520622 0.575778 O\n0.239691 0.479379 0.424221 O\n0.027942 0.055883 0.625817 O\n0.972060 0.944117 0.374182 O\n0.027942 0.055883 0.874182 O\n0.972060 0.944117 0.125818 O\n",
"nsites": 16,
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],
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"volume": 225.28927083776773,
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"formula_full": "Zn2 Mo4 O10",
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{
"id": "jvasp-9451",
"created_at": "2022-09-04T14:37:28.668866Z",
"updated_at": "2022-09-04T14:37:28.668895Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.374689 -0.043237 0.100425\n0.913949 7.473223 0.178126\n0.828360 1.312990 8.639946\nCa Mn O\n4 4 8\ndirect\n0.754167 0.706535 0.974925 Ca\n0.245403 0.269750 0.039790 Ca\n0.711236 0.901663 0.329087 Ca\n0.278033 0.066748 0.700610 Ca\n0.705072 0.427251 0.719318 Mn\n0.081875 0.617387 0.666410 Mn\n0.818511 0.306287 0.362004 Mn\n0.323843 0.581798 0.286491 Mn\n0.664642 0.430522 0.160863 O\n0.777009 0.261993 0.577745 O\n0.188824 0.705098 0.454010 O\n0.323074 0.543604 0.857268 O\n0.804770 0.208586 0.876264 O\n0.840447 0.843399 0.716783 O\n0.181308 0.789489 0.133927 O\n0.172851 0.114263 0.305174 O\n",
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"volume": 216.9423432754461,
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"spacegroup": 1
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{
"id": "jvasp-11006",
"created_at": "2022-09-04T14:37:08.644672Z",
"updated_at": "2022-09-04T14:37:08.644700Z",
"structure_string": "K4 Al4 O8\n1.0\n5.530595 -0.000000 0.000000\n0.000000 5.530595 -0.000000\n0.000000 -0.000000 7.783775\nK Al O\n4 4 8\ndirect\n0.727773 0.727773 0.000000 K\n0.772229 0.227772 0.250000 K\n0.227772 0.772229 0.750000 K\n0.272228 0.272228 0.500000 K\n0.710680 0.710680 0.500000 Al\n0.210680 0.789321 0.250000 Al\n0.789321 0.210680 0.750000 Al\n0.289321 0.289321 0.000000 Al\n0.908537 0.756449 0.324284 O\n0.091464 0.243552 0.824284 O\n0.756449 0.908537 0.675715 O\n0.256448 0.591465 0.074284 O\n0.743552 0.408536 0.574284 O\n0.243552 0.091464 0.175715 O\n0.408536 0.743552 0.425715 O\n0.591465 0.256448 0.925715 O\n",
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},
{
"id": "jvasp-11460",
"created_at": "2022-09-04T14:37:28.706931Z",
"updated_at": "2022-09-04T14:37:28.706954Z",
"structure_string": "Rb6 Ge8 Au2\n1.0\n6.200224 0.000000 0.000000\n0.000000 6.890748 0.000000\n0.000000 0.000000 12.379990\nRb Ge Au\n6 8 2\ndirect\n0.426544 0.500000 0.000000 Rb\n0.573455 0.000000 0.500000 Rb\n0.167847 0.000000 0.265089 Rb\n0.167847 0.000000 0.734911 Rb\n0.832153 0.500000 0.234911 Rb\n0.832153 0.500000 0.765089 Rb\n0.327024 0.500000 0.613635 Ge\n0.327024 0.500000 0.386365 Ge\n0.057956 0.298800 0.500000 Ge\n0.057956 0.701200 0.500000 Ge\n0.942044 0.798800 0.000000 Ge\n0.942044 0.201200 0.000000 Ge\n0.672976 0.000000 0.886365 Ge\n0.672976 0.000000 0.113635 Ge\n0.689358 0.500000 0.500000 Au\n0.310641 0.000000 0.000000 Au\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.6710778574472345,
"density_atomic": 0.030250039160003298,
"volume": 528.9249351172825,
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"formula_full": "Rb6 Ge8 Au2",
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"formula_anonymous": "AB3C4",
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"spacegroup": 59
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{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
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"formula_full": "Cu4 Hg4 S4 Br4",
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"formula_anonymous": "ABCD",
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"spacegroup": 51
}
]
}