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{
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{
"id": "jvasp-120557",
"created_at": "2022-09-04T14:38:45.631582Z",
"updated_at": "2022-09-04T14:38:45.631614Z",
"structure_string": "Ca10 Cd2 N8\n1.0\n8.087126 -0.000000 0.000000\n0.000000 7.551430 0.000000\n-0.000000 -0.000000 5.897020\nCa Cd N\n10 2 8\ndirect\n0.550737 0.502985 0.246314 Ca\n0.750000 0.750000 0.711852 Ca\n0.050737 0.002985 0.753686 Ca\n0.449264 0.002985 0.753686 Ca\n0.050737 0.497015 0.753686 Ca\n0.250000 0.250000 0.288148 Ca\n0.949264 0.997015 0.246314 Ca\n0.550737 0.997015 0.246314 Ca\n0.949264 0.502985 0.246314 Ca\n0.449264 0.497015 0.753686 Ca\n0.750000 0.250000 0.711526 Cd\n0.250000 0.750000 0.288474 Cd\n0.496123 0.250000 0.500097 N\n0.750000 0.998833 0.945056 N\n0.750000 0.501167 0.945056 N\n0.250000 0.001167 0.054944 N\n0.250000 0.498833 0.054944 N\n0.503877 0.750000 0.499903 N\n0.996123 0.750000 0.499903 N\n0.003877 0.250000 0.500097 N\n",
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{
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"updated_at": "2022-09-04T14:37:19.075717Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n3.525148 -0.006944 0.298694\n1.208405 7.182976 3.687086\n-0.012725 0.000763 9.040983\nCa B O F\n5 3 9 1\ndirect\n0.642307 0.204606 -0.000000 Ca\n0.347434 0.698611 0.235476 Ca\n0.347434 0.934087 0.764523 Ca\n0.006099 0.261624 0.356638 Ca\n0.006099 0.618262 0.643362 Ca\n0.591630 0.319928 0.608045 B\n0.591631 0.927974 0.391954 B\n0.965346 0.558531 -0.000001 B\n0.793851 0.141587 0.653693 O\n0.918697 0.571261 0.148460 O\n0.581594 0.406465 0.709741 O\n0.403428 0.408596 0.456442 O\n0.403429 0.865038 0.543558 O\n0.581595 0.116206 0.290259 O\n0.056680 0.386709 0.000000 O\n0.918696 0.719720 0.851539 O\n0.793852 0.795282 0.346306 O\n0.247802 -0.000881 -0.000000 F\n",
"nsites": 18,
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{
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"created_at": "2022-09-04T14:37:17.960722Z",
"updated_at": "2022-09-04T14:37:17.960746Z",
"structure_string": "Ca10 Au8\n1.0\n7.249469 0.000000 -2.607396\n0.000000 8.047824 0.000000\n-0.070891 0.000000 8.047518\nCa Au\n10 8\ndirect\n0.062074 0.321842 0.689986 Ca\n0.500000 0.500000 -0.000000 Ca\n0.755651 0.167523 0.255582 Ca\n0.244349 0.832476 0.744418 Ca\n0.937926 0.678157 0.310014 Ca\n0.744349 0.667523 0.744417 Ca\n0.255651 0.332477 0.255582 Ca\n0.437926 0.821842 0.310014 Ca\n0.562074 0.178158 0.689986 Ca\n0.000000 0.000000 0.000000 Ca\n0.153883 0.034447 0.417998 Au\n0.632755 0.864791 0.014712 Au\n0.846118 0.965553 0.582001 Au\n0.367245 0.135209 0.985288 Au\n0.346118 0.534446 0.582002 Au\n0.867245 0.364791 0.985288 Au\n0.653883 0.465553 0.417998 Au\n0.132755 0.635209 0.014712 Au\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Au-Ca",
"density": 7.012618634177649,
"density_atomic": 0.03845953706164957,
"volume": 468.02435430115816,
"volume_molar": 15.65838078172048,
"formula_full": "Ca10 Au8",
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{
"id": "jvasp-62082",
"created_at": "2022-09-04T14:36:08.014093Z",
"updated_at": "2022-09-04T14:36:08.014105Z",
"structure_string": "Ca10 Au6\n1.0\n-3.908568 3.908568 7.174129\n3.908568 -3.908568 7.174129\n3.908568 3.908568 -7.174129\nCa Au\n10 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.023440 0.523440 0.836013 Ca\n0.687427 0.187426 0.163988 Ca\n0.187426 0.023440 0.500000 Ca\n0.523440 0.687427 0.500000 Ca\n0.476561 0.312574 0.500000 Ca\n0.812574 0.976561 0.500000 Ca\n0.312574 0.812574 0.836013 Ca\n0.976561 0.476560 0.163988 Ca\n0.750000 0.750000 0.000000 Au\n0.250000 0.250000 0.000000 Au\n0.368009 0.868010 0.236020 Au\n0.631991 0.131991 0.763981 Au\n0.131991 0.368010 0.500000 Au\n0.868010 0.631991 0.500000 Au\n",
"nsites": 16,
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"elements": [
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"density": 5.994460359126338,
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{
"id": "jvasp-25646",
"created_at": "2022-09-04T14:37:43.081342Z",
"updated_at": "2022-09-04T14:37:43.081362Z",
"structure_string": "Ca10 As6 O24 F2\n1.0\n-7.013699 -0.044991 -0.046609\n-0.171886 -9.604162 0.017067\n0.313265 4.769583 8.470602\nCa As O F\n10 6 24 2\ndirect\n0.995377 0.358284 0.703925 Ca\n0.004624 0.641716 0.296075 Ca\n0.770278 0.225391 -0.006285 Ca\n0.269558 0.251837 0.248856 Ca\n0.730444 0.748162 0.751144 Ca\n0.498615 0.690419 0.345722 Ca\n0.501387 0.309581 0.654278 Ca\n0.741052 0.008964 0.244071 Ca\n0.258949 0.991036 0.755930 Ca\n0.229723 0.774609 0.006285 Ca\n0.764723 0.387269 0.370449 As\n0.766523 0.974425 0.604612 As\n0.721553 0.627466 0.024497 As\n0.235279 0.612730 0.629551 As\n0.233478 0.025574 0.395388 As\n0.278449 0.372534 0.975503 As\n0.448436 0.098383 0.377470 O\n0.781982 0.308099 0.494448 O\n0.200338 0.124194 0.596271 O\n0.285888 0.483986 0.880086 O\n0.714113 0.516014 0.119914 O\n0.706967 0.587145 0.468868 O\n0.241390 0.822246 0.308024 O\n0.452527 0.228528 0.896288 O\n0.293035 0.412855 0.531132 O\n0.547474 0.771472 0.103712 O\n0.799664 0.875806 0.403729 O\n0.398214 0.730549 0.775632 O\n0.711699 0.520359 0.822129 O\n0.062751 0.276053 0.915146 O\n0.218019 0.691901 0.505553 O\n0.929655 0.925200 0.709546 O\n0.034790 0.628149 0.733771 O\n0.758612 0.177754 0.691976 O\n0.288302 0.479641 0.177871 O\n0.601788 0.269451 0.224368 O\n0.551566 0.901617 0.622531 O\n0.937250 0.723947 0.084854 O\n0.070346 0.074799 0.290454 O\n0.965212 0.371851 0.266229 O\n0.756682 0.978474 0.992145 F\n0.243319 0.021526 0.007855 F\n",
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"elements": [
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"density_atomic": 0.07355660153182951,
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"formula_full": "Ca10 As6 O24 F2",
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{
"id": "jvasp-21566",
"created_at": "2022-09-04T14:37:39.369329Z",
"updated_at": "2022-09-04T14:37:39.369345Z",
"structure_string": "Ca10 As6\n1.0\n4.240878 -7.345416 -0.000000\n4.240878 7.345416 0.000000\n-0.000000 -0.000000 6.713984\nCa As\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n-0.000000 0.253900 0.750000 Ca\n0.253900 0.253900 0.250000 Ca\n0.746101 -0.000000 0.250000 Ca\n0.253900 -0.000000 0.750000 Ca\n0.746101 0.746101 0.750000 Ca\n-0.000000 0.746101 0.250000 Ca\n-0.000000 0.610787 0.750000 As\n0.610787 0.610787 0.250000 As\n0.389213 -0.000000 0.250000 As\n0.610787 -0.000000 0.750000 As\n0.389213 0.389213 0.750000 As\n-0.000000 0.389213 0.250000 As\n",
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"formula_full": "Ca10 As6",
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{
"id": "jvasp-27531",
"created_at": "2022-09-04T14:38:33.588920Z",
"updated_at": "2022-09-04T14:38:33.588945Z",
"structure_string": "Ca10 Al4 Sb12\n1.0\n4.478103 0.000000 0.000000\n0.000000 12.044961 -0.000000\n0.000000 0.000000 14.090585\nCa Al Sb\n10 4 12\ndirect\n0.500000 0.091801 0.746965 Ca\n0.500000 0.408199 0.246965 Ca\n0.500000 0.326343 0.513101 Ca\n0.500000 0.908199 0.253035 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.173657 0.013101 Ca\n0.500000 0.826343 0.986899 Ca\n0.500000 0.673657 0.486899 Ca\n0.500000 0.591801 0.753035 Ca\n0.000000 0.331711 0.712430 Al\n0.000000 0.668289 0.287570 Al\n0.000000 0.168289 0.212430 Al\n0.000000 0.831711 0.787570 Al\n0.000000 0.026644 0.899224 Sb\n0.000000 0.844259 0.406685 Sb\n0.000000 0.155741 0.593315 Sb\n0.000000 0.655741 0.906685 Sb\n0.000000 0.344259 0.093315 Sb\n0.500000 0.338099 0.823223 Sb\n0.500000 0.661901 0.176776 Sb\n0.500000 0.838099 0.676776 Sb\n0.500000 0.161901 0.323223 Sb\n0.000000 0.526644 0.600776 Sb\n0.000000 0.473356 0.399224 Sb\n0.000000 0.973356 0.100776 Sb\n",
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"formula_full": "Ca10 Al4 Sb12",
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{
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"created_at": "2022-09-04T14:37:55.558580Z",
"updated_at": "2022-09-04T14:37:55.558604Z",
"structure_string": "Ca4 Zn1 Ag3\n1.0\n4.045967 -0.000000 0.000000\n0.000000 4.595346 0.000000\n-0.000000 -0.000000 11.290923\nCa Zn Ag\n4 1 3\ndirect\n0.500000 0.500000 0.142295 Ca\n-0.000000 0.500000 0.642485 Ca\n0.000000 0.000000 0.358000 Ca\n0.500000 0.000000 0.858110 Ca\n0.500000 0.500000 0.427189 Zn\n-0.000000 0.500000 0.922121 Ag\n0.000000 0.000000 0.078334 Ag\n0.500000 0.000000 0.571466 Ag\n",
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"volume": 209.9278212502436,
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"formula_full": "Ca4 Zn1 Ag3",
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"formula_anonymous": "AB3C4",
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"spacegroup": 25
},
{
"id": "jvasp-86114",
"created_at": "2022-09-04T14:36:13.440743Z",
"updated_at": "2022-09-04T14:36:13.440757Z",
"structure_string": "Ca8 Ti2 N8\n1.0\n5.883254 0.013980 1.098138\n1.930044 5.374745 1.898731\n0.011736 -0.004373 8.975774\nCa Ti N\n8 2 8\ndirect\n0.234418 0.955109 0.607549 Ca\n0.772969 0.579394 0.176816 Ca\n0.738373 0.229742 0.980497 Ca\n0.271056 0.519741 0.426942 Ca\n0.765582 0.044891 0.392451 Ca\n0.227031 0.420606 0.823184 Ca\n0.728944 0.480258 0.573058 Ca\n0.261626 0.770257 0.019503 Ca\n0.284869 0.151703 0.243558 Ti\n0.715130 0.848297 0.756442 Ti\n0.970646 0.708412 0.609434 N\n0.511017 0.177259 0.635742 N\n0.029354 0.291588 0.390566 N\n0.516832 0.634184 0.804185 N\n0.116448 0.167885 0.072204 N\n0.488983 0.822740 0.364258 N\n0.483167 0.365816 0.195815 N\n0.883551 0.832115 0.927796 N\n",
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},
{
"id": "jvasp-86715",
"created_at": "2022-09-04T14:36:00.996135Z",
"updated_at": "2022-09-04T14:36:00.996165Z",
"structure_string": "Ca8 Ti2 N8\n1.0\n5.883381 0.014027 1.098294\n1.930148 5.374599 1.898912\n0.011903 -0.004267 8.976162\nCa Ti N\n8 2 8\ndirect\n0.234406 0.955108 0.607566 Ca\n0.772974 0.579399 0.176812 Ca\n0.738370 0.229746 0.980501 Ca\n0.271055 0.519762 0.426933 Ca\n0.765594 0.044892 0.392433 Ca\n0.227025 0.420601 0.823187 Ca\n0.728944 0.480238 0.573066 Ca\n0.261630 0.770255 0.019498 Ca\n0.284874 0.151705 0.243562 Ti\n0.715126 0.848295 0.756437 Ti\n0.970644 0.708419 0.609436 N\n0.510993 0.177260 0.635742 N\n0.029356 0.291581 0.390563 N\n0.516838 0.634168 0.804184 N\n0.116425 0.167870 0.072235 N\n0.489007 0.822740 0.364257 N\n0.483162 0.365832 0.195815 N\n0.883575 0.832130 0.927764 N\n",
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"density_atomic": 0.06347880705603687,
"volume": 283.55920400505056,
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"formula_full": "Ca8 Ti2 N8",
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{
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"updated_at": "2022-09-04T14:36:00.473116Z",
"structure_string": "Ca4 Ti1 Be1\n1.0\n-0.000000 4.529073 4.529073\n4.529073 -0.000000 4.529073\n4.529073 4.529073 0.000000\nCa Ti Be\n4 1 1\ndirect\n0.125452 0.624849 0.624849 Ca\n0.624849 0.624849 0.624849 Ca\n0.624849 0.125452 0.624849 Ca\n0.624849 0.624849 0.125452 Ca\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Be\n",
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],
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"volume": 185.80524010916906,
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"formula_full": "Ca4 Ti1 Be1",
"formula_reduced": "Ca4TiBe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-53152",
"created_at": "2022-09-04T14:38:16.137296Z",
"updated_at": "2022-09-04T14:38:16.137316Z",
"structure_string": "Ca4 Th1 F12\n1.0\n3.910432 -0.046714 -0.026261\n-1.911787 3.623642 0.024728\n-1.859257 -0.986654 15.867837\nCa Th F\n4 1 12\ndirect\n0.932487 0.916153 0.983387 Ca\n0.148990 0.542608 0.790195 Ca\n0.368902 0.174711 0.598040 Ca\n0.585521 0.801296 0.404853 Ca\n0.759179 0.358996 0.194115 Th\n0.507508 0.790278 0.259560 F\n0.195446 0.156396 0.269379 F\n0.286388 0.155226 0.452648 F\n0.010892 0.927787 0.128679 F\n0.063560 0.518299 0.643780 F\n0.454329 0.199022 0.744462 F\n0.322968 0.561706 0.118853 F\n0.843460 0.884900 0.836816 F\n0.674475 0.832478 0.551423 F\n0.231644 0.562304 0.935588 F\n0.898776 0.479789 0.352786 F\n0.619467 0.238064 0.035441 F\n",
"nsites": 17,
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"elements": [
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],
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"density": 4.612976304521766,
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"volume": 223.301318500717,
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"formula_full": "Ca4 Th1 F12",
"formula_reduced": "Ca4ThF12",
"formula_anonymous": "AB4C12",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}