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{
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{
"id": "jvasp-112600",
"created_at": "2022-09-04T14:38:41.247188Z",
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"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
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{
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"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
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"density_atomic": 0.09141896101989354,
"volume": 153.1410972495463,
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"formula_full": "Li2 V2 P2 O8",
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},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
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"elements": [
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"H"
],
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"density_atomic": 0.09356306493057369,
"volume": 299.2633901078033,
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"formula_full": "Ca4 Mg4 Ni4 H16",
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{
"id": "jvasp-119264",
"created_at": "2022-09-04T14:38:28.818328Z",
"updated_at": "2022-09-04T14:38:28.818356Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
"nsites": 14,
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"density_atomic": 0.08334585705658516,
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{
"id": "jvasp-47662",
"created_at": "2022-09-04T14:37:14.694112Z",
"updated_at": "2022-09-04T14:37:14.694132Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.798257 4.100936 0.000000\n-2.798257 4.100936 0.000000\n0.000000 0.000000 6.164035\nLi Ni P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.183350 0.183350 0.250000 Ni\n0.816651 0.816651 0.750001 Ni\n0.139908 0.139908 0.750001 P\n0.860093 0.860093 0.250000 P\n0.243604 0.802159 0.750001 O\n0.197842 0.756397 0.250000 O\n0.251186 0.251186 0.548199 O\n0.748815 0.748815 0.048198 O\n0.251186 0.251186 0.951802 O\n0.748815 0.748815 0.451802 O\n0.756397 0.197842 0.250000 O\n0.802159 0.243604 0.750001 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 141.47043280660986,
"volume_molar": 6.0853918552823325,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-86614",
"created_at": "2022-09-04T14:35:52.771932Z",
"updated_at": "2022-09-04T14:35:52.771958Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.349507 -0.000000 0.000000\n-0.000000 6.730412 -0.000000\n-0.000000 0.000000 6.730412\nFe W Cl O\n2 2 2 8\ndirect\n0.281971 0.250000 0.250000 Fe\n0.718030 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305078 0.750000 0.750000 Cl\n0.694922 0.250000 0.250000 Cl\n0.198506 0.250000 0.534618 O\n0.198506 0.965381 0.250000 O\n0.801494 0.034618 0.750000 O\n0.801494 0.465381 0.750000 O\n0.801494 0.750000 0.465381 O\n0.198506 0.534618 0.250000 O\n0.198506 0.250000 0.965381 O\n0.801494 0.750000 0.034618 O\n",
"nsites": 14,
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],
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"density": 4.647885425586632,
"density_atomic": 0.05777380550799037,
"volume": 242.32435230640536,
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"formula_full": "Fe2 W2 Cl2 O8",
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{
"id": "jvasp-44445",
"created_at": "2022-09-04T14:36:54.870233Z",
"updated_at": "2022-09-04T14:36:54.870245Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.133253 0.000079 0.000156\n-0.000072 6.133254 0.000076\n-0.000089 -0.000371 8.278648\nLi Nb Cr O\n4 4 4 16\ndirect\n0.760800 -0.000000 -0.000002 Li\n0.239196 -0.000001 0.500000 Li\n0.000000 0.239198 0.250002 Li\n0.000002 0.760803 0.750002 Li\n0.754892 0.245103 0.625000 Nb\n0.245112 0.245115 0.875001 Nb\n0.754892 0.754893 0.375000 Nb\n0.245106 0.754890 0.125001 Nb\n0.499999 0.751215 0.750000 Cr\n0.248784 0.500002 0.500000 Cr\n0.751215 0.499998 0.000001 Cr\n0.500002 0.248785 0.250001 Cr\n0.018304 0.739743 0.495073 O\n-0.018308 0.739740 0.004929 O\n0.512848 0.735087 0.994727 O\n0.487147 0.735087 0.505272 O\n0.264913 0.512849 0.744729 O\n0.735088 0.512849 0.755274 O\n0.264912 0.487157 0.255271 O\n0.260260 0.018311 0.245072 O\n0.487155 0.264910 0.494731 O\n0.512851 0.264914 0.005273 O\n0.018309 0.260260 0.504927 O\n-0.018306 0.260254 -0.004927 O\n0.739741 -0.018307 0.745073 O\n0.739743 0.018303 0.254927 O\n0.735085 0.487145 0.244728 O\n0.260255 -0.018306 0.754927 O\n",
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"formula_full": "Li4 Nb4 Cr4 O16",
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},
{
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"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
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],
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"density": 3.822040459981001,
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"formula_full": "Li2 Cr2 Si2 O8",
"formula_reduced": "LiCrSiO4",
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"spacegroup": 74
},
{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
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"formula_full": "Li2 Cu2 P2 O8",
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{
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"created_at": "2022-09-04T14:37:27.964678Z",
"updated_at": "2022-09-04T14:37:27.964704Z",
"structure_string": "Ba2 Tl2 Cu2 O8\n1.0\n3.686763 -0.000000 -0.477857\n-0.061937 3.686243 -0.477857\n0.214767 0.218406 16.117957\nBa Tl Cu O\n2 2 2 8\ndirect\n0.117802 0.117802 0.235604 Ba\n0.882197 0.882198 0.764396 Ba\n0.287418 0.287419 0.574836 Tl\n0.712581 0.712582 0.425164 Tl\n0.544151 0.544151 0.088303 Cu\n0.455849 0.455849 0.911697 Cu\n0.778491 0.778492 0.556983 O\n0.943231 0.443232 0.886463 O\n0.556769 0.056769 0.113537 O\n0.649053 0.649053 0.298106 O\n0.056769 0.556769 0.113537 O\n0.443230 0.943231 0.886463 O\n0.350946 0.350947 0.701894 O\n0.221508 0.221509 0.443018 O\n",
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],
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"volume": 219.81749173568411,
"volume_molar": 9.455513405303046,
"formula_full": "Ba2 Tl2 Cu2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 139
},
{
"id": "jvasp-86612",
"created_at": "2022-09-04T14:35:49.811470Z",
"updated_at": "2022-09-04T14:35:49.811490Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140350 0.000000 -1.971849\n0.000000 6.613007 0.000000\n-0.016881 0.000000 8.535073\nK Eu Si S\n2 2 2 8\ndirect\n0.772428 0.693716 0.065826 K\n0.227572 0.193716 0.934173 K\n0.270637 0.210634 0.448853 Eu\n0.729363 0.710634 0.551147 Eu\n0.282915 0.677881 0.681715 Si\n0.717086 0.177881 0.318284 Si\n0.914347 0.129307 0.567649 S\n0.087257 0.677758 0.839353 S\n0.477559 0.942542 0.272043 S\n0.518731 0.443733 0.288529 S\n0.085653 0.629308 0.432350 S\n0.481270 0.943733 0.711470 S\n0.912743 0.177758 0.160646 S\n0.522441 0.442541 0.727957 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3311580278788546,
"density_atomic": 0.0404207728820024,
"volume": 346.35656376163917,
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"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-111547",
"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 270.6194258407285,
"volume_molar": 11.640773391451777,
"formula_full": "Mg2 Cr2 Ga2 S8",
"formula_reduced": "MgCrGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}