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{
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"results": [
{
"id": "jvasp-57186",
"created_at": "2022-09-04T14:38:33.906206Z",
"updated_at": "2022-09-04T14:38:33.906220Z",
"structure_string": "Na2 Mg2 B2 O6\n1.0\n4.946574 0.000000 0.883802\n2.473287 4.429226 0.441901\n0.044496 0.000000 5.522599\nNa Mg B O\n2 2 2 6\ndirect\n0.334314 0.331374 0.250000 Na\n0.665686 0.668627 0.750000 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.668069 0.663863 0.250000 B\n0.331931 0.336138 0.750000 B\n0.187178 0.181408 0.697929 O\n0.824427 0.351144 0.250000 O\n0.631414 0.181408 0.802071 O\n0.368586 0.818593 0.197929 O\n0.175573 0.648857 0.750000 O\n0.812822 0.818593 0.302071 O\n",
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{
"id": "jvasp-24307",
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"updated_at": "2022-09-04T14:38:06.237455Z",
"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
"nsites": 24,
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],
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"formula_full": "Sb4 Te4 Cl4 O12",
"formula_reduced": "SbTeClO3",
"formula_anonymous": "ABCD3",
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{
"id": "jvasp-85599",
"created_at": "2022-09-04T14:36:08.985135Z",
"updated_at": "2022-09-04T14:36:08.985154Z",
"structure_string": "La3 C3 O9 F3\n1.0\n7.262620 -0.000000 0.000000\n-3.631310 6.289614 -0.000000\n-0.000000 -0.000000 4.943116\nLa C O F\n3 3 9 3\ndirect\n0.673652 0.673652 0.000000 La\n0.326348 0.000000 0.000000 La\n-0.000000 0.326348 0.000000 La\n0.602683 0.000000 0.500000 C\n-0.000000 0.602683 0.500000 C\n0.397317 0.397317 0.500000 C\n-0.000000 0.423033 0.500000 O\n0.576966 0.576966 0.500000 O\n0.313003 0.313003 0.270712 O\n0.686996 0.000000 0.729288 O\n0.686996 0.000000 0.270712 O\n0.423033 0.000000 0.500000 O\n0.313003 0.313003 0.729288 O\n-0.000000 0.686996 0.270712 O\n-0.000000 0.686996 0.729288 O\n0.666667 0.333333 0.000000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.000000 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
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"density": 4.807673025527016,
"density_atomic": 0.0797176318008993,
"volume": 225.79697355983097,
"volume_molar": 7.554339766440557,
"formula_full": "La3 C3 O9 F3",
"formula_reduced": "LaCO3F",
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"spacegroup": 189
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{
"id": "jvasp-106373",
"created_at": "2022-09-04T14:38:39.029642Z",
"updated_at": "2022-09-04T14:38:39.029651Z",
"structure_string": "Cd1 In1 Ag1 Te3\n1.0\n7.297240 -0.011318 3.274498\n5.836117 4.380591 3.274498\n0.004193 0.001395 6.549384\nCd In Ag Te\n1 1 1 3\ndirect\n0.664553 0.664551 0.336109 Cd\n0.335384 0.335382 0.652533 In\n-0.000473 -0.000473 0.011552 Ag\n0.500921 0.500919 0.241421 Te\n0.162952 0.162950 0.592697 Te\n0.836672 0.836669 0.915687 Te\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "Cd1 In1 Ag1 Te3",
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"formula_anonymous": "ABCD3",
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"spacegroup": 8
},
{
"id": "jvasp-29015",
"created_at": "2022-09-04T14:38:01.152930Z",
"updated_at": "2022-09-04T14:38:01.152963Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507852 -0.000000 -0.000000\n-1.753926 3.037736 -0.000819\n-0.000000 -0.009308 35.501922\nTe Mo W Se\n6 2 2 2\ndirect\n0.333821 0.667647 0.335094 Te\n0.331846 0.663695 0.716994 Te\n0.668399 0.336801 0.028811 Te\n0.668687 0.337376 0.132085 Te\n0.333536 0.667075 0.231329 Te\n0.331573 0.663147 0.613289 Te\n0.335180 0.670361 0.080402 Mo\n0.332786 0.665576 0.474111 Mo\n0.666967 0.333936 0.283218 W\n0.665033 0.330068 0.665184 W\n0.665980 0.331961 0.428587 Se\n0.666182 0.332364 0.519641 Se\n",
"nsites": 12,
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"density_atomic": 0.03172036101908997,
"volume": 378.30590871201474,
"volume_molar": 18.985095271695524,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-28646",
"created_at": "2022-09-04T14:36:51.314249Z",
"updated_at": "2022-09-04T14:36:51.314272Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292791 0.000000 0.000000\n-1.646395 2.851642 -0.000003\n0.000000 -0.000622 35.007578\nMo W Se S\n2 2 6 2\ndirect\n0.333300 0.666603 0.096729 Mo\n0.333330 0.666662 0.468725 Mo\n0.666654 0.333310 0.279312 W\n0.666711 0.333423 0.658149 W\n0.333322 0.666647 0.327743 Se\n0.333387 0.666778 0.706523 Se\n0.666663 0.333327 0.420578 Se\n0.666665 0.333331 0.516873 Se\n0.333316 0.666635 0.230892 Se\n0.333369 0.666742 0.609711 Se\n0.666633 0.333267 0.052914 S\n0.666638 0.333276 0.140598 S\n",
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],
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"density": 5.54386449543307,
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"volume": 328.71629531013855,
"volume_molar": 16.496465003861516,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-43409",
"created_at": "2022-09-04T14:38:06.319184Z",
"updated_at": "2022-09-04T14:38:06.319214Z",
"structure_string": "Na2 Ni2 B2 O6\n1.0\n4.998981 -0.030014 0.017618\n-2.467402 -4.349129 -0.106328\n-1.097927 -0.112435 -5.439037\nNa Ni B O\n2 2 2 6\ndirect\n0.653126 0.320331 0.746012 Na\n0.343804 0.674248 0.250688 Na\n0.998451 0.997291 0.498367 Ni\n0.998439 0.997258 0.998363 Ni\n0.323416 0.657208 0.746887 B\n0.673471 0.337355 0.249811 B\n0.128795 0.344327 0.728365 O\n0.868082 0.650234 0.268355 O\n0.627790 0.782848 0.707035 O\n0.213305 0.842014 0.806428 O\n0.783616 0.152585 0.190271 O\n0.369098 0.211704 0.289660 O\n",
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],
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"density_atomic": 0.10125594974003556,
"volume": 118.5115544400975,
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"formula_full": "Na2 Ni2 B2 O6",
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{
"id": "jvasp-55696",
"created_at": "2022-09-04T14:38:04.853837Z",
"updated_at": "2022-09-04T14:38:04.853855Z",
"structure_string": "Li4 H4 Se4 O12\n1.0\n4.952831 0.000000 0.000000\n0.000000 5.295842 0.000000\n0.000000 0.000000 11.178928\nLi H Se O\n4 4 4 12\ndirect\n0.490784 0.939803 0.669377 Li\n0.990784 0.560197 0.330623 Li\n0.509216 0.439803 0.830623 Li\n0.009216 0.060197 0.169377 Li\n0.486284 0.934476 0.079522 H\n0.986284 0.565524 0.920479 H\n0.513716 0.434476 0.420479 H\n0.013716 0.065524 0.579522 H\n0.606903 0.007707 0.398479 Se\n0.106903 0.492293 0.601521 Se\n0.393097 0.507707 0.101521 Se\n0.893097 0.992293 0.898479 Se\n0.846361 0.899250 0.304171 O\n0.261046 0.445568 0.964171 O\n0.346361 0.600750 0.695829 O\n0.653639 0.100750 0.804172 O\n0.153639 0.399250 0.195829 O\n0.182725 0.152281 0.613675 O\n0.682725 0.347718 0.386325 O\n0.817275 0.652281 0.886326 O\n0.317275 0.847718 0.113675 O\n0.738954 0.945567 0.535830 O\n0.238954 0.554432 0.464171 O\n0.761046 0.054432 0.035830 O\n",
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"formula_full": "Li4 H4 Se4 O12",
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{
"id": "jvasp-10563",
"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
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"volume": 385.16092641971204,
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{
"id": "jvasp-99971",
"created_at": "2022-09-04T14:36:35.725268Z",
"updated_at": "2022-09-04T14:36:35.725283Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n5.293505 -0.000000 -0.000000\n-2.646753 4.584309 0.000000\n0.000000 -0.000000 3.880507\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.501202 0.002405 0.500000 Ni\n0.997595 0.498798 0.500000 Ni\n0.501202 0.498798 0.500000 Ni\n",
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{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
"nsites": 12,
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],
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"formula_full": "Te2 Mo2 W2 Se6",
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{
"id": "jvasp-28597",
"created_at": "2022-09-04T14:37:54.035951Z",
"updated_at": "2022-09-04T14:37:54.035960Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223522 0.000000 -0.000002\n-1.611760 2.791654 -0.000037\n-0.000016 -0.000477 33.598497\nMo W Se S\n2 2 2 6\ndirect\n0.333313 0.666627 0.093240 Mo\n0.666685 0.333372 0.284564 Mo\n0.333312 0.666626 0.469299 W\n0.666685 0.333372 0.655813 W\n0.666635 0.333271 0.042373 Se\n0.666657 0.333316 0.144165 Se\n0.333360 0.666722 0.330874 S\n0.333358 0.666718 0.702359 S\n0.666637 0.333278 0.422731 S\n0.666653 0.333308 0.515874 S\n0.333343 0.666688 0.238230 S\n0.333345 0.666692 0.609228 S\n",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
}
]
}