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"results": [
{
"id": "jvasp-9079",
"created_at": "2022-09-04T14:38:12.765302Z",
"updated_at": "2022-09-04T14:38:12.765328Z",
"structure_string": "Ti6 O10\n1.0\n3.861050 0.000000 0.000000\n-1.930525 4.891258 -0.113411\n0.000000 0.032681 9.333716\nTi O\n6 10\ndirect\n0.943485 0.886968 0.640003 Ti\n0.056517 0.113033 0.359997 Ti\n0.868554 0.737105 0.955241 Ti\n0.131448 0.262895 0.044759 Ti\n0.220782 0.441562 0.737056 Ti\n0.779219 0.558438 0.262945 Ti\n0.587478 0.174956 0.340543 O\n0.412523 0.825044 0.659458 O\n0.673385 0.346770 0.054660 O\n0.326616 0.653230 0.945340 O\n0.871344 0.742684 0.442586 O\n0.128658 0.257316 0.557415 O\n0.242476 0.484952 0.243561 O\n0.757526 0.515049 0.756439 O\n0.042575 0.085150 0.847086 O\n0.957427 0.914850 0.152915 O\n",
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{
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"updated_at": "2022-09-04T14:37:59.602409Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n2.338664 -4.050685 -0.000000\n2.338664 4.050685 0.000000\n0.000000 0.000000 6.978178\nK Na B H\n1 1 2 8\ndirect\n0.000000 0.000000 0.844938 K\n0.333332 0.666666 0.301223 Na\n0.333332 0.666666 0.666466 B\n0.666666 0.333332 0.145256 B\n0.333332 0.666666 0.843076 H\n0.666666 0.333332 0.970185 H\n0.809910 0.190088 0.205934 H\n0.476847 0.523151 0.609032 H\n0.809910 0.619821 0.205934 H\n0.380178 0.190088 0.205934 H\n0.046304 0.523152 0.609032 H\n0.476847 0.953694 0.609032 H\n",
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"volume": 132.21122863168884,
"volume_molar": 6.6349552406047705,
"formula_full": "K1 Na1 B2 H8",
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"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-12552",
"created_at": "2022-09-04T14:38:09.491868Z",
"updated_at": "2022-09-04T14:38:09.491891Z",
"structure_string": "H8 Br2 N2\n1.0\n5.703863 0.000000 0.000000\n0.000000 5.703863 0.000000\n0.000000 -0.000000 4.063732\nH Br N\n8 2 2\ndirect\n0.850113 0.000000 0.851906 H\n0.149886 0.000000 0.851906 H\n0.500000 0.350113 0.851906 H\n0.500000 0.649886 0.851906 H\n0.000000 0.149886 0.148093 H\n0.649886 0.500000 0.148093 H\n0.350113 0.500000 0.148093 H\n0.000000 0.850113 0.148093 H\n0.500000 0.000000 0.534375 Br\n0.000000 0.500000 0.465624 Br\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.09076491718845202,
"volume": 132.2096727646963,
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"formula_full": "H8 Br2 N2",
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"formula_anonymous": "ABC4",
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"spacegroup": 129
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{
"id": "jvasp-52409",
"created_at": "2022-09-04T14:37:03.240383Z",
"updated_at": "2022-09-04T14:37:03.240399Z",
"structure_string": "Zn4 P2 H2 O10\n1.0\n5.553683 0.029463 0.041485\n0.294231 5.733682 0.009684\n1.445450 1.324817 6.241800\nZn P H O\n4 2 2 10\ndirect\n0.385315 0.248683 0.508577 Zn\n0.614685 0.751317 0.491421 Zn\n0.026099 0.737373 0.811892 Zn\n0.973901 0.262627 0.188107 Zn\n0.832397 0.249955 0.726518 P\n0.167603 0.750045 0.273480 P\n0.434678 0.905993 0.825347 H\n0.565322 0.094007 0.174652 H\n0.027849 0.248097 0.513298 O\n0.972151 0.751903 0.486701 O\n0.405543 0.619715 0.329196 O\n0.594457 0.380285 0.670802 O\n0.771083 0.992762 0.851996 O\n0.939655 0.387698 0.865980 O\n0.228917 0.007238 0.148003 O\n0.360311 0.889121 0.705893 O\n0.060345 0.612302 0.134019 O\n0.639689 0.110879 0.294105 O\n",
"nsites": 18,
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],
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"spacegroup": 2
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{
"id": "jvasp-9516",
"created_at": "2022-09-04T14:37:15.774937Z",
"updated_at": "2022-09-04T14:37:15.774967Z",
"structure_string": "Zn2 Fe2 P2 O10\n1.0\n5.148941 -0.239037 -0.151130\n-0.907486 5.501986 0.131297\n-2.047597 -2.154808 6.287172\nZn Fe P O\n2 2 2 10\ndirect\n0.274505 0.164772 0.785523 Zn\n0.733990 0.825066 0.243622 Zn\n0.004259 0.494905 0.514549 Fe\n0.004244 0.494931 0.014549 Fe\n0.669418 0.846638 0.748590 P\n0.339079 0.143207 0.280515 P\n0.742659 0.720458 0.926216 O\n0.906207 0.864188 0.651088 O\n0.265833 0.269410 0.102902 O\n0.102282 0.125660 0.378013 O\n0.627841 0.290396 0.463865 O\n0.353953 0.865196 0.179562 O\n0.380661 0.699434 0.565239 O\n0.654541 0.124652 0.849532 O\n0.885470 0.536058 0.251994 O\n0.123031 0.453777 0.777110 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09076940257914815,
"volume": 176.27085279148432,
"volume_molar": 6.634549296222234,
"formula_full": "Zn2 Fe2 P2 O10",
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},
{
"id": "jvasp-24023",
"created_at": "2022-09-04T14:37:34.297274Z",
"updated_at": "2022-09-04T14:37:34.297306Z",
"structure_string": "K2 B12 H12\n1.0\n6.407801 -0.000000 3.699546\n2.135934 6.041333 3.699546\n-0.000000 -0.000000 7.399091\nK B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.222298 0.777701 0.946594 B\n0.053406 0.777701 0.222299 B\n0.222298 0.946593 0.053408 B\n0.053407 0.222298 0.946593 B\n0.946593 0.053407 0.222299 B\n0.777701 0.222298 0.053407 B\n0.946593 0.777701 0.053408 B\n0.777701 0.946593 0.222300 B\n0.053406 0.946593 0.777702 B\n0.222299 0.053407 0.777702 B\n0.946593 0.222298 0.777702 B\n0.777701 0.053407 0.946594 B\n0.095057 0.620404 0.379597 H\n0.379596 0.904942 0.095058 H\n0.095057 0.379596 0.904943 H\n0.904943 0.095057 0.379597 H\n0.620404 0.379596 0.095058 H\n0.904943 0.620404 0.095058 H\n0.620404 0.904942 0.379597 H\n0.095057 0.904942 0.620405 H\n0.379596 0.095057 0.620404 H\n0.620404 0.095057 0.904943 H\n0.379596 0.620404 0.904944 H\n0.904943 0.379596 0.620405 H\n",
"nsites": 26,
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],
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"volume": 286.43109242801256,
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},
{
"id": "jvasp-43530",
"created_at": "2022-09-04T14:36:02.595740Z",
"updated_at": "2022-09-04T14:36:02.595765Z",
"structure_string": "Li4 V4 F16\n1.0\n4.515459 0.000000 0.000000\n-0.000000 4.995905 0.000000\n0.000000 0.000000 11.720246\nLi V F\n4 4 16\ndirect\n0.000000 0.250000 0.319300 Li\n0.000000 0.749999 0.680700 Li\n0.500000 0.749999 0.180700 Li\n0.500000 0.250000 0.819300 Li\n0.000000 0.250000 0.070608 V\n0.000000 0.749999 0.929393 V\n0.500000 0.749999 0.429393 V\n0.500000 0.250000 0.570608 V\n0.233073 0.586251 0.816142 F\n0.233073 0.086252 0.183858 F\n0.266927 0.586251 0.316142 F\n0.266927 0.086252 0.683858 F\n0.261138 0.583527 0.556231 F\n0.261138 0.083527 0.443770 F\n0.738862 0.416472 0.443770 F\n0.766927 0.413748 0.183858 F\n0.733073 0.413748 0.683858 F\n0.733073 0.913747 0.316142 F\n0.238862 0.083527 0.943770 F\n0.766927 0.913747 0.816142 F\n0.761138 0.416472 0.943770 F\n0.761138 0.916472 0.056230 F\n0.738862 0.916472 0.556231 F\n0.238862 0.583527 0.056230 F\n",
"nsites": 24,
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"elements": [
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"V",
"F"
],
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"density": 3.363251778748479,
"density_atomic": 0.09077336594109593,
"volume": 264.3947346358614,
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"formula_full": "Li4 V4 F16",
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"spacegroup": 60
},
{
"id": "jvasp-63423",
"created_at": "2022-09-04T14:35:44.314190Z",
"updated_at": "2022-09-04T14:35:44.314219Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.915941 0.000000 0.000000\n0.000000 5.986967 0.000000\n0.000000 0.000000 10.480361\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.992674 0.750000 0.726331 Mg\n0.492674 0.250000 0.773669 Mg\n0.007326 0.250000 0.273669 Mg\n0.507326 0.750000 0.226331 Mg\n0.065553 0.750000 0.406794 As\n0.565553 0.250000 0.093206 As\n0.934447 0.250000 0.593206 As\n0.434447 0.750000 0.906794 As\n0.224218 0.970949 0.329571 O\n0.724218 0.029052 0.170429 O\n0.224218 0.529052 0.329571 O\n0.724218 0.470949 0.170429 O\n0.775781 0.029052 0.670429 O\n0.275781 0.970949 0.829571 O\n0.293211 0.750000 0.057012 O\n0.281429 0.250000 0.596295 O\n0.706789 0.250000 0.942987 O\n0.206789 0.750000 0.557012 O\n0.718571 0.750000 0.403705 O\n0.218571 0.250000 0.096295 O\n0.275781 0.529052 0.829571 O\n0.781429 0.750000 0.903705 O\n0.793211 0.250000 0.442987 O\n0.775781 0.470949 0.670429 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mg4 As4 O16",
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{
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"created_at": "2022-09-04T14:37:29.731890Z",
"updated_at": "2022-09-04T14:37:29.731921Z",
"structure_string": "Cr1 Ni3\n1.0\n3.511501 0.000000 -0.000000\n-0.000000 3.511501 0.000000\n-1.755750 -1.755750 3.573508\nCr Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Ni\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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{
"id": "jvasp-101840",
"created_at": "2022-09-04T14:36:41.081835Z",
"updated_at": "2022-09-04T14:36:41.081842Z",
"structure_string": "H8 C16 S2 O4\n1.0\n3.766695 -0.054281 -0.715551\n-1.712102 8.564926 -1.940184\n-0.220723 0.201068 10.262079\nH C S O\n8 16 2 4\ndirect\n0.607660 0.285572 0.852893 H\n0.107660 0.785572 0.352893 H\n0.368638 0.776916 0.106372 H\n0.868638 0.276915 0.606372 H\n0.548121 0.575439 0.230741 H\n0.048121 0.075438 0.730741 H\n0.400711 0.480659 0.725794 H\n0.900711 0.980659 0.225794 H\n0.869357 0.276592 0.344719 C\n0.369359 0.776593 0.844719 C\n0.930927 0.001354 0.335974 C\n0.430927 0.501354 0.835974 C\n0.046225 0.892210 0.405964 C\n0.546225 0.392210 0.905964 C\n0.890635 0.145416 0.409248 C\n0.390636 0.645417 0.909248 C\n0.601956 0.424953 0.047859 C\n0.919509 0.168801 0.551376 C\n0.419508 0.668801 0.051376 C\n0.018472 0.058073 0.620659 C\n0.518472 0.558074 0.120659 C\n0.137994 0.750638 0.701343 C\n0.637994 0.250638 0.201343 C\n0.101957 0.924954 0.547859 C\n0.552857 0.958078 0.927149 S\n0.052854 0.458077 0.427149 S\n0.333338 0.168608 0.162280 O\n0.792201 0.335958 0.122740 O\n0.292203 0.835959 0.622740 O\n0.833341 0.668608 0.662280 O\n",
"nsites": 30,
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],
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"density_atomic": 0.09078371016065974,
"volume": 330.45576069659484,
"volume_molar": 6.633503686225899,
"formula_full": "H8 C16 S2 O4",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 1
},
{
"id": "jvasp-44371",
"created_at": "2022-09-04T14:38:03.573374Z",
"updated_at": "2022-09-04T14:38:03.573396Z",
"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.7965384097604113,
"density_atomic": 0.09078761200400695,
"volume": 264.3532467727067,
"volume_molar": 6.633218593451065,
"formula_full": "Li4 Mn2 B2 P2 O14",
"formula_reduced": "Li2MnBPO7",
"formula_anonymous": "ABCD2E7",
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},
{
"id": "jvasp-87005",
"created_at": "2022-09-04T14:36:15.864999Z",
"updated_at": "2022-09-04T14:36:15.865024Z",
"structure_string": "Li2 Ca1 Ge1 O4\n1.0\n4.394985 -0.013218 -2.233245\n-2.737123 4.073933 -0.463339\n-0.008880 0.013218 4.929828\nLi Ca Ge O\n2 1 1 4\ndirect\n0.500001 0.749999 0.250001 Li\n0.500001 0.250000 0.750001 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ge\n0.408016 0.353896 0.353897 O\n0.591985 0.945881 0.945883 O\n0.000000 0.646104 0.054118 O\n0.000000 0.054119 0.646104 O\n",
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],
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"volume": 88.11646210170649,
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"formula_full": "Li2 Ca1 Ge1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
}
]
}