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{
"id": "jvasp-100077",
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"structure_string": "K3 Sb1 I6\n1.0\n7.655425 0.000000 4.419862\n2.551808 7.217603 4.419862\n-0.000000 -0.000000 8.839723\nK Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.759845 0.240155 0.240155 I\n0.240155 0.240155 0.759845 I\n0.240155 0.759845 0.759845 I\n0.240155 0.759845 0.240155 I\n0.759845 0.240155 0.759845 I\n0.759845 0.759845 0.240155 I\n",
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{
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"structure_string": "V2 O4\n1.0\n1.486891 -2.575370 0.000000\n1.486891 2.575370 -0.000000\n0.000000 -0.000000 10.574063\nV O\n2 4\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.666667 0.333333 0.410169 O\n0.333333 0.666667 0.910169 O\n0.666667 0.333333 0.089831 O\n0.333333 0.666667 0.589830 O\n",
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{
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"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": "2022-09-04T14:35:48.890976Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n0.000000 0.000000 -2.848327\n0.212284 -4.261914 0.000000\n-4.761290 -0.011685 0.000000\nMg Si H O\n1 1 2 4\ndirect\n0.500001 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 -0.000001 0.500000 H\n0.500001 0.500000 0.000000 H\n0.000000 0.205829 0.329127 O\n0.000000 0.794168 0.670874 O\n0.500001 0.244604 0.878725 O\n0.500001 0.755394 0.121276 O\n",
"nsites": 8,
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{
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"created_at": "2022-09-04T14:37:52.144460Z",
"updated_at": "2022-09-04T14:37:52.144477Z",
"structure_string": "Li2 V2 F8\n1.0\n-3.278739 3.278739 3.040178\n3.278739 -3.278739 3.040178\n3.278739 3.278739 -3.040178\nLi V F\n2 2 8\ndirect\n0.487719 0.487719 0.000000 Li\n0.237719 0.737719 0.500000 Li\n0.010770 0.010770 0.000000 V\n0.760770 0.260770 0.500000 V\n0.712892 0.012732 0.700160 F\n0.312572 0.012732 0.299840 F\n0.787894 0.488024 0.299870 F\n0.238023 0.438155 0.200130 F\n0.762733 0.962893 0.200160 F\n0.762733 0.562572 0.799841 F\n0.238023 0.037893 0.799870 F\n0.188154 0.488023 0.700130 F\n",
"nsites": 12,
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"elements": [
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],
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{
"id": "jvasp-11381",
"created_at": "2022-09-04T14:37:07.705344Z",
"updated_at": "2022-09-04T14:37:07.705361Z",
"structure_string": "Rb4 Nb2 Cu2 S8\n1.0\n5.453414 -0.000000 1.279318\n2.726707 6.716190 0.639660\n0.025505 -0.000000 12.154208\nRb Nb Cu S\n4 2 2 8\ndirect\n0.803300 0.750000 0.393400 Rb\n0.446700 0.750000 0.106601 Rb\n0.196699 0.250000 0.606601 Rb\n0.553299 0.250000 0.893400 Rb\n0.375000 0.250000 0.250000 Nb\n0.624999 0.750000 0.750000 Nb\n0.874999 0.250000 0.250000 Cu\n0.125000 0.750000 0.750000 Cu\n0.227525 0.947946 0.860443 S\n0.535914 0.552054 0.639557 S\n0.824528 0.947946 0.639557 S\n0.912030 0.552054 0.860443 S\n0.087969 0.447946 0.139557 S\n0.464085 0.447946 0.360443 S\n0.175471 0.052054 0.360443 S\n0.772474 0.052054 0.139557 S\n",
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"density_atomic": 0.035959671958638605,
"volume": 444.9428798572873,
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"formula_full": "Rb4 Nb2 Cu2 S8",
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{
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"created_at": "2022-09-04T14:37:00.131928Z",
"updated_at": "2022-09-04T14:37:00.131960Z",
"structure_string": "Sr1 Si6 N8\n1.0\n4.511268 -0.000000 1.783651\n1.888000 6.046595 1.821656\n0.002221 0.000377 6.591226\nSr Si N\n1 6 8\ndirect\n0.343218 0.500000 0.500001 Sr\n0.012320 0.043361 0.635863 Si\n0.691546 0.364137 0.956640 Si\n0.012321 0.635863 0.043361 Si\n0.691546 0.956639 0.364138 Si\n0.486672 0.873267 0.873268 Si\n0.233205 0.126733 0.126733 Si\n0.783996 0.292138 0.707862 N\n0.403390 0.985090 0.620732 N\n0.889005 0.816584 0.816585 N\n0.009212 0.014909 0.379269 N\n0.783996 0.707862 0.292139 N\n0.403390 0.620731 0.985092 N\n0.009212 0.379269 0.014910 N\n0.522173 0.183416 0.183416 N\n",
"nsites": 15,
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],
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"density": 3.4009766161156723,
"density_atomic": 0.08344067890084096,
"volume": 179.76843186793417,
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"formula_full": "Sr1 Si6 N8",
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},
{
"id": "jvasp-93395",
"created_at": "2022-09-04T14:36:07.699577Z",
"updated_at": "2022-09-04T14:36:07.699599Z",
"structure_string": "Al2 O4\n1.0\n0.000000 -0.000000 2.971047\n3.643734 -0.000000 0.000000\n-0.000000 5.320354 -1.485523\nAl O\n2 4\ndirect\n0.667241 0.250000 0.334480 Al\n0.332761 0.749999 0.665519 Al\n0.294890 0.250000 0.589778 O\n0.705112 0.749999 0.410222 O\n0.058864 0.250000 0.117727 O\n0.941138 0.749999 0.882272 O\n",
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"formula_full": "Al2 O4",
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"spacegroup": 63
},
{
"id": "jvasp-54734",
"created_at": "2022-09-04T14:37:07.111622Z",
"updated_at": "2022-09-04T14:37:07.111637Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.099604 4.432320 -0.364968\n-4.099604 4.432320 0.364968\n0.062568 0.000000 6.372455\nBa H O\n2 8 12\ndirect\n0.806605 0.806604 0.749999 Ba\n0.193396 0.193396 0.250000 Ba\n0.984474 0.670834 0.263700 H\n0.670834 0.984474 0.236300 H\n0.015526 0.329166 0.736299 H\n0.329166 0.015526 0.763700 H\n0.356729 0.731528 0.068404 H\n0.731528 0.356729 0.431595 H\n0.643271 0.268472 0.931595 H\n0.268472 0.643271 0.568404 H\n0.470060 0.096191 0.921690 O\n0.096192 0.470060 0.578309 O\n0.373165 0.772402 0.562895 O\n0.772402 0.373165 0.937104 O\n0.626835 0.227598 0.437105 O\n0.047762 0.775011 0.141325 O\n0.224989 0.952238 0.641325 O\n0.952239 0.224989 0.858674 O\n0.775011 0.047762 0.358674 O\n0.903809 0.529940 0.421691 O\n0.227598 0.626835 0.062895 O\n0.529940 0.903808 0.078309 O\n",
"nsites": 22,
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"density_atomic": 0.09491469214622314,
"volume": 231.78708693599685,
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"spacegroup": 15
},
{
"id": "jvasp-52838",
"created_at": "2022-09-04T14:36:48.041944Z",
"updated_at": "2022-09-04T14:36:48.041971Z",
"structure_string": "Li2 H6 Se4 O12\n1.0\n0.000000 5.449878 -0.002577\n7.881202 0.000000 0.000000\n0.000000 -3.788114 -5.998148\nLi H Se O\n2 6 4 12\ndirect\n0.480417 0.243104 0.002280 Li\n0.480418 0.756896 0.502280 Li\n0.570510 0.144327 0.668541 H\n0.570510 0.855673 0.168541 H\n0.463106 0.393054 0.391173 H\n0.463106 0.606945 0.891173 H\n0.970794 0.230424 0.447467 H\n0.970795 0.769576 0.947467 H\n0.139116 0.099564 0.223968 Se\n0.139116 0.900435 0.723968 Se\n0.865130 0.395824 0.776353 Se\n0.865129 0.604175 0.276353 Se\n0.399001 0.023495 0.479583 O\n0.672381 0.224619 0.808050 O\n0.672381 0.775381 0.308050 O\n0.295708 0.277898 0.193635 O\n0.295709 0.722101 0.693635 O\n0.067206 0.292665 0.699046 O\n0.067205 0.707334 0.199046 O\n0.887839 0.202545 0.284519 O\n0.887839 0.797455 0.784519 O\n0.574562 0.482424 0.519579 O\n0.574562 0.517576 0.019579 O\n0.399002 0.976505 0.979583 O\n",
"nsites": 24,
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"formula_full": "Li2 H6 Se4 O12",
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},
{
"id": "jvasp-107866",
"created_at": "2022-09-04T14:36:37.248923Z",
"updated_at": "2022-09-04T14:36:37.248948Z",
"structure_string": "Rb2 Al1 Tl1 Cl6\n1.0\n6.509881 -0.000000 3.758481\n2.169960 6.137575 3.758481\n-0.000000 -0.000000 7.516963\nRb Al Tl Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.780398 0.219602 0.219602 Cl\n0.219602 0.219602 0.780398 Cl\n0.219602 0.780397 0.780398 Cl\n0.219602 0.780397 0.219602 Cl\n0.780398 0.219602 0.780398 Cl\n0.780398 0.780397 0.219602 Cl\n",
"nsites": 10,
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],
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},
{
"id": "jvasp-20271",
"created_at": "2022-09-04T14:38:35.006277Z",
"updated_at": "2022-09-04T14:38:35.006293Z",
"structure_string": "Tm5 Mg24\n1.0\n9.122518 0.000000 -3.225297\n-4.561259 7.900333 -3.225297\n-0.000000 -0.000000 9.675892\nTm Mg\n5 24\ndirect\n0.000000 0.000000 0.000000 Tm\n0.371741 -0.000000 -0.000000 Tm\n-0.000000 0.371740 -0.000000 Tm\n0.000000 0.000000 0.371741 Tm\n0.628259 0.628259 0.628259 Tm\n0.809415 0.000000 0.628957 Mg\n0.190585 0.819541 0.190584 Mg\n0.819541 0.190585 0.190585 Mg\n-0.000000 0.809415 0.628957 Mg\n0.809415 0.628957 -0.000001 Mg\n0.628957 0.809415 -0.000001 Mg\n0.371043 0.371043 0.180458 Mg\n0.677786 0.677786 0.288449 Mg\n0.389338 0.711551 0.389337 Mg\n0.190585 0.190585 0.819541 Mg\n0.610662 0.000000 0.322214 Mg\n0.322214 0.000000 0.610662 Mg\n0.677786 0.288449 0.677785 Mg\n0.288449 0.677786 0.677785 Mg\n-0.000000 0.322214 0.610662 Mg\n0.322214 0.610662 -0.000000 Mg\n0.610662 0.322214 -0.000000 Mg\n0.389338 0.389338 0.711550 Mg\n0.628957 0.000000 0.809415 Mg\n-0.000000 0.628957 0.809414 Mg\n0.180459 0.371043 0.371042 Mg\n0.371043 0.180459 0.371043 Mg\n-0.000000 0.610662 0.322214 Mg\n0.711551 0.389338 0.389337 Mg\n",
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"elements": [
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],
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"density": 3.4003486141488266,
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"volume": 697.350535004988,
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"formula_full": "Tm5 Mg24",
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"spacegroup": 217
}
]
}