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{
"id": "jvasp-111223",
"created_at": "2022-09-04T14:38:51.308547Z",
"updated_at": "2022-09-04T14:38:51.308569Z",
"structure_string": "Na3 Sb1 Br6\n1.0\n6.844539 -0.000000 3.951696\n2.281513 6.453093 3.951696\n-0.000000 -0.000000 7.903393\nNa Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750686 0.249314 0.249315 Br\n0.249314 0.249314 0.750686 Br\n0.249314 0.750685 0.750686 Br\n0.249314 0.750685 0.249315 Br\n0.750686 0.249314 0.750686 Br\n0.750686 0.750685 0.249315 Br\n",
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{
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"structure_string": "Tb6 Ga4 Ni12\n1.0\n7.243127 -0.000000 -2.560832\n-3.621563 6.272732 -2.560832\n-0.000000 -0.000000 7.682496\nTb Ga Ni\n6 4 12\ndirect\n0.709556 0.709555 0.000000 Tb\n0.290445 0.000000 0.290445 Tb\n0.000000 0.290444 0.290445 Tb\n0.290445 0.290444 0.000000 Tb\n0.709556 0.000000 0.709556 Tb\n0.000000 0.709555 0.709556 Tb\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500001 Ga\n0.663353 0.663353 0.326706 Ni\n0.673295 0.336647 0.336648 Ni\n0.336647 0.000000 0.663353 Ni\n0.336648 0.663353 0.000000 Ni\n0.000000 0.336647 0.663353 Ni\n0.336648 0.336647 0.673295 Ni\n0.663353 0.336647 0.000000 Ni\n0.000000 0.663353 0.336648 Ni\n0.663353 0.000000 0.336648 Ni\n0.663353 0.326705 0.663353 Ni\n0.336648 0.673294 0.336648 Ni\n0.326706 0.663353 0.663353 Ni\n",
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{
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"updated_at": "2022-09-04T14:37:53.986787Z",
"structure_string": "K4 Cu4 S4\n1.0\n5.346375 0.000000 0.000000\n0.000000 6.149025 0.000000\n0.000000 0.000000 10.616790\nK Cu S\n4 4 4\ndirect\n0.248758 0.524257 0.154938 K\n0.748759 0.024256 0.345062 K\n0.248758 0.975745 0.654938 K\n0.748759 0.475744 0.845062 K\n0.998584 0.000026 -0.000015 Cu\n0.998584 0.499974 0.499985 Cu\n0.498583 0.500027 0.500015 Cu\n0.498583 -0.000026 0.000015 Cu\n0.248658 0.229701 0.910044 S\n0.248658 0.270299 0.410044 S\n0.748659 0.770300 0.089957 S\n0.748659 0.729701 0.589957 S\n",
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"density_atomic": 0.0343813038777487,
"volume": 349.02690260581716,
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{
"id": "jvasp-19103",
"created_at": "2022-09-04T14:37:05.304838Z",
"updated_at": "2022-09-04T14:37:05.304855Z",
"structure_string": "Ca8 Si4 O16\n1.0\n0.000000 5.541381 -0.021710\n6.780353 0.000000 0.000000\n0.000000 -4.761668 -9.268723\nCa Si O\n8 4 16\ndirect\n0.484536 0.502097 0.202322 Ca\n0.515463 0.002097 0.297678 Ca\n0.515463 0.497903 0.797678 Ca\n0.484536 0.997902 0.702321 Ca\n0.206527 0.156201 0.931509 Ca\n0.793472 0.656201 0.568490 Ca\n0.793472 0.843799 0.068491 Ca\n0.206527 0.343799 0.431509 Ca\n0.149373 0.781669 0.418159 Si\n0.850626 0.281669 0.081841 Si\n0.850626 0.218331 0.581841 Si\n0.149373 0.718330 0.918159 Si\n0.774582 0.514402 0.057579 O\n0.225417 0.014402 0.442420 O\n0.826623 0.751254 0.305182 O\n0.173376 0.251255 0.194817 O\n0.173376 0.248745 0.694817 O\n0.826623 0.748745 0.805182 O\n0.350659 0.666720 0.362944 O\n0.777721 0.330604 0.426519 O\n0.649340 0.333279 0.637055 O\n0.350659 0.833279 0.862944 O\n0.222278 0.669396 0.573480 O\n0.777721 0.169396 0.926519 O\n0.774582 0.985597 0.557579 O\n0.222278 0.830604 0.073480 O\n0.649340 0.166721 0.137056 O\n0.225417 0.485598 0.942420 O\n",
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"volume": 348.9501981868501,
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},
{
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"created_at": "2022-09-04T14:36:45.378037Z",
"updated_at": "2022-09-04T14:36:45.378055Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n6.843647 -0.000000 3.951181\n2.281216 6.452252 3.951181\n-0.000000 -0.000000 7.902363\nNa In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.499999 Hg\n0.755818 0.244183 0.244182 Br\n0.244183 0.244183 0.755817 Br\n0.244184 0.755817 0.755816 Br\n0.244184 0.755817 0.244182 Br\n0.755818 0.244183 0.755816 Br\n0.755818 0.755817 0.244182 Br\n",
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"density_atomic": 0.028657882880106372,
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"formula_full": "Na2 In1 Hg1 Br6",
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"spacegroup": 225
},
{
"id": "jvasp-62598",
"created_at": "2022-09-04T14:36:00.706227Z",
"updated_at": "2022-09-04T14:36:00.706248Z",
"structure_string": "Na6 B6 O6 F12\n1.0\n3.446562 5.898714 -0.020306\n-3.446562 5.898714 -0.020306\n0.000000 3.717398 8.568754\nNa B O F\n6 6 6 12\ndirect\n0.683691 0.131805 0.996892 Na\n0.868195 0.316309 0.503107 Na\n0.316308 0.868195 0.003107 Na\n0.131805 0.683691 0.496892 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.790695 0.209305 0.249999 B\n0.209305 0.790695 0.749999 B\n0.368930 0.420589 0.244231 B\n0.579411 0.631069 0.255768 B\n0.631070 0.579411 0.755768 B\n0.420589 0.368930 0.744231 B\n0.217612 0.580825 0.744113 O\n0.419175 0.782388 0.755885 O\n0.782388 0.419175 0.255886 O\n0.580825 0.217612 0.244113 O\n0.623340 0.376660 0.749999 O\n0.376660 0.623340 0.249999 O\n0.466168 0.282059 0.607761 F\n0.533832 0.717941 0.392238 F\n0.031584 0.875134 0.885710 F\n0.124866 0.968416 0.614288 F\n0.968416 0.124866 0.114288 F\n0.875134 0.031584 0.385710 F\n0.373501 0.195457 0.880006 F\n0.804543 0.626500 0.619993 F\n0.626499 0.804543 0.119993 F\n0.195457 0.373500 0.380006 F\n0.717941 0.533832 0.892238 F\n0.282058 0.466168 0.107761 F\n",
"nsites": 30,
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"volume": 348.9307272879492,
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"formula_full": "Na6 B6 O6 F12",
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"formula_anonymous": "ABCD2",
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"spacegroup": 15
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{
"id": "jvasp-18987",
"created_at": "2022-09-04T14:37:02.020010Z",
"updated_at": "2022-09-04T14:37:02.020036Z",
"structure_string": "Sb8 O12\n1.0\n6.843485 -0.000000 3.951088\n2.281162 6.452099 3.951088\n-0.000000 -0.000000 7.902175\nSb O\n8 12\ndirect\n0.274880 0.741707 0.741708 Sb\n0.258293 0.725119 0.258294 Sb\n0.258293 0.258293 0.725120 Sb\n0.741706 0.274881 0.741708 Sb\n0.741706 0.741707 0.274882 Sb\n0.741706 0.741707 0.741708 Sb\n0.725119 0.258293 0.258294 Sb\n0.258293 0.258293 0.258294 Sb\n0.185427 0.564573 0.564574 O\n0.564573 0.564573 0.185428 O\n0.814572 0.435427 0.435428 O\n0.185427 0.564573 0.185427 O\n0.564573 0.185427 0.564574 O\n0.814572 0.435427 0.814574 O\n0.814572 0.814573 0.435428 O\n0.435427 0.435427 0.814574 O\n0.435426 0.814573 0.435428 O\n0.564573 0.185427 0.185427 O\n0.435426 0.814573 0.814574 O\n0.185427 0.185427 0.564574 O\n",
"nsites": 20,
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"elements": [
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"density": 5.549447882283897,
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},
{
"id": "jvasp-23312",
"created_at": "2022-09-04T14:37:32.540764Z",
"updated_at": "2022-09-04T14:37:32.540784Z",
"structure_string": "Li2 Ni4 P6 O20\n1.0\n0.000000 4.657972 0.276479\n8.186762 0.000000 0.000000\n0.000000 -1.801689 -9.256753\nLi Ni P O\n2 4 6 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.950522 0.565207 0.671772 Ni\n0.049477 0.065207 0.328227 Ni\n0.049477 0.434793 0.328227 Ni\n0.950522 0.934792 0.671772 Ni\n0.514715 0.750000 0.865487 P\n0.677808 0.750000 0.179049 P\n0.485284 0.250000 0.134513 P\n0.415996 0.750000 0.450929 P\n0.584003 0.250000 0.549071 P\n0.322191 0.250000 0.820950 P\n0.320122 0.093938 0.143304 O\n0.570732 0.250000 0.972428 O\n0.429267 0.750000 0.027572 O\n0.519468 0.250000 0.708759 O\n0.480531 0.750000 0.291241 O\n0.803684 0.250000 0.239268 O\n0.196315 0.750000 0.760731 O\n0.679877 0.593938 0.856695 O\n0.320122 0.406062 0.143304 O\n0.754398 0.094548 0.536796 O\n0.142493 0.094572 0.813927 O\n0.857506 0.594572 0.186072 O\n0.245601 0.905452 0.463204 O\n0.754398 0.405452 0.536796 O\n0.857506 0.905428 0.186072 O\n0.245601 0.594548 0.463204 O\n0.722239 0.750000 0.565089 O\n0.277760 0.250000 0.434910 O\n0.679877 0.906062 0.856695 O\n0.142493 0.405428 0.813927 O\n",
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"formula_full": "Li2 Ni4 P6 O20",
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{
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"created_at": "2022-09-04T14:37:12.372464Z",
"updated_at": "2022-09-04T14:37:12.372495Z",
"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n5.981559 -0.000000 -0.000000\n0.000000 5.981559 0.000000\n-0.000000 -0.000000 9.751756\nBa Pb Br F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.323579 Pb\n0.000000 0.500000 0.676422 Pb\n0.000000 0.500000 0.277928 Pb\n0.500000 0.000000 0.722072 Pb\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.234694 0.734694 0.811948 F\n0.765306 0.265306 0.811948 F\n0.734694 0.234694 0.188052 F\n0.234694 0.265306 0.811948 F\n0.500000 0.000000 0.962764 F\n0.734694 0.765306 0.188052 F\n0.765306 0.734694 0.811948 F\n0.265306 0.765306 0.188052 F\n0.000000 0.500000 0.037236 F\n0.265306 0.234694 0.188052 F\n",
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},
{
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"created_at": "2022-09-04T14:38:03.686343Z",
"updated_at": "2022-09-04T14:38:03.686353Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.348133 0.000000 0.000000\n-1.674066 2.899327 0.000027\n0.000000 0.000343 35.942013\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666548 0.333097 0.418119 Te\n0.666665 0.333330 0.524497 Te\n0.333523 0.667046 0.094857 Mo\n0.666722 0.333446 0.277774 Mo\n0.333246 0.666495 0.471285 W\n0.666495 0.332994 0.658977 W\n0.333342 0.666686 0.324157 Se\n0.666956 0.333913 0.048538 Se\n0.666793 0.333587 0.141232 Se\n0.333395 0.666793 0.231403 Se\n0.333116 0.666237 0.701353 S\n0.333188 0.666379 0.616554 S\n",
"nsites": 12,
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],
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"volume": 348.90106751841375,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"formula_anonymous": "ABCDE2",
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{
"id": "jvasp-29006",
"created_at": "2022-09-04T14:37:47.126834Z",
"updated_at": "2022-09-04T14:37:47.126864Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347535 0.000000 0.000000\n-1.673767 2.899051 -0.000020\n0.000000 -0.000370 35.949131\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333336 0.666674 0.335849 Te\n0.333306 0.666615 0.229505 Te\n0.333368 0.666738 0.089095 Mo\n0.333305 0.666613 0.476945 W\n0.666656 0.333316 0.282666 W\n0.666664 0.333332 0.654184 W\n0.666692 0.333385 0.042787 Se\n0.666624 0.333250 0.430347 Se\n0.666717 0.333436 0.135481 Se\n0.666644 0.333290 0.523550 Se\n0.333341 0.666686 0.696588 S\n0.333330 0.666661 0.611751 S\n",
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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},
{
"id": "jvasp-55695",
"created_at": "2022-09-04T14:38:12.057868Z",
"updated_at": "2022-09-04T14:38:12.057884Z",
"structure_string": "Sr7 H12 Br2\n1.0\n5.020329 -8.695465 -0.000000\n5.020329 8.695465 0.000000\n0.000000 -0.000000 3.995762\nSr H Br\n7 12 2\ndirect\n0.049633 0.776474 0.500000 Sr\n0.925671 0.359625 0.000000 Sr\n0.433954 0.074329 0.000000 Sr\n0.640375 0.566046 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.223527 0.273159 0.500000 Sr\n0.726841 0.950367 0.500000 Sr\n0.695785 0.090924 0.000000 H\n0.395140 0.304215 0.000000 H\n0.909076 0.604860 0.000000 H\n0.211936 0.820019 0.000000 H\n0.179981 0.391917 0.000000 H\n0.608083 0.788064 0.000000 H\n0.944374 0.227028 0.500000 H\n0.282654 0.055626 0.500000 H\n0.119390 0.561834 0.500000 H\n0.438167 0.557557 0.500000 H\n0.442443 0.880610 0.500000 H\n0.772972 0.717346 0.500000 H\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.500000 Br\n",
"nsites": 21,
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"elements": [
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],
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"volume": 348.86274875374477,
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}
]
}