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{
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"results": [
{
"id": "jvasp-14163",
"created_at": "2022-09-04T14:37:07.232381Z",
"updated_at": "2022-09-04T14:37:07.232404Z",
"structure_string": "As8 S12\n1.0\n0.000000 4.565508 0.000281\n10.888128 0.000000 0.000000\n0.000000 -4.506033 -11.363489\nAs S\n8 12\ndirect\n0.134801 0.819065 0.980557 As\n0.865201 0.319065 0.519443 As\n0.865200 0.180935 0.019443 As\n0.134801 0.680935 0.480557 As\n0.423048 0.688684 0.769453 As\n0.576954 0.188683 0.730548 As\n0.576954 0.311317 0.230548 As\n0.423047 0.811317 0.269453 As\n0.093964 0.363439 0.094202 S\n0.906037 0.863440 0.405798 S\n0.342408 0.626054 0.342165 S\n0.657593 0.126054 0.157835 S\n0.657593 0.373946 0.657835 S\n0.441810 0.275124 0.877522 S\n0.558191 0.724876 0.122478 S\n0.441810 0.224876 0.377522 S\n0.093965 0.136561 0.594202 S\n0.558191 0.775124 0.622478 S\n0.342408 0.873946 0.842165 S\n0.906037 0.636561 0.905798 S\n",
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{
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"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
"nsites": 22,
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"density_atomic": 0.08672475780453723,
"volume": 253.67611921827717,
"volume_molar": 6.943969533559119,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
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"spacegroup": 5
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{
"id": "jvasp-39496",
"created_at": "2022-09-04T14:38:00.764941Z",
"updated_at": "2022-09-04T14:38:00.764967Z",
"structure_string": "Na1 Y1 Si1\n1.0\n4.194738 0.000000 2.421832\n1.398246 3.954836 2.421832\n0.000000 0.000000 4.843666\nNa Y Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Y\n0.500001 0.500000 0.499999 Si\n",
"nsites": 3,
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"formula_full": "Na1 Y1 Si1",
"formula_reduced": "NaYSi",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-27139",
"created_at": "2022-09-04T14:38:32.430312Z",
"updated_at": "2022-09-04T14:38:32.430343Z",
"structure_string": "Mg2 V2 O6\n1.0\n4.681248 0.000000 -2.418952\n0.000000 5.254612 0.000000\n0.006138 0.000000 5.751022\nMg V O\n2 2 6\ndirect\n0.575317 0.012821 0.150634 Mg\n0.424683 0.512821 0.849366 Mg\n0.929266 0.012802 0.858529 V\n0.070735 0.512801 0.141471 V\n0.237692 0.262812 -0.000017 O\n0.762309 0.762811 0.000018 O\n0.762291 0.262812 -0.000017 O\n0.237709 0.762811 0.000017 O\n0.765587 0.012756 0.531172 O\n0.234414 0.512756 0.468829 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Mg-O-V",
"density": 2.8917488060264924,
"density_atomic": 0.07065017140076432,
"volume": 141.5424733122702,
"volume_molar": 8.523886978050347,
"formula_full": "Mg2 V2 O6",
"formula_reduced": "MgVO3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-9747",
"created_at": "2022-09-04T14:38:15.496387Z",
"updated_at": "2022-09-04T14:38:15.496411Z",
"structure_string": "Na4 As4 S8\n1.0\n0.000000 5.620266 -0.047637\n11.439392 0.000000 0.000000\n0.000000 0.000088 -5.790472\nNa As S\n4 4 8\ndirect\n0.237061 0.375784 0.499525 Na\n0.762940 0.624216 0.500475 Na\n0.737061 0.124216 0.499525 Na\n0.262940 0.875784 0.500475 Na\n0.249404 0.642669 0.054252 As\n0.250597 0.142669 0.945748 As\n0.750597 0.357331 0.945748 As\n0.749404 0.857331 0.054252 As\n0.330528 0.844189 -0.006781 S\n0.830528 0.655811 -0.006781 S\n0.169473 0.344189 0.006782 S\n0.669473 0.155811 0.006782 S\n0.764888 0.874771 0.432970 S\n0.735113 0.374771 0.567031 S\n0.235113 0.125229 0.567030 S\n0.264888 0.625228 0.432969 S\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04297800574258411,
"volume": 372.2834441372565,
"volume_molar": 14.012145645075972,
"formula_full": "Na4 As4 S8",
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"spacegroup": 14
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{
"id": "jvasp-114465",
"created_at": "2022-09-04T14:38:41.141738Z",
"updated_at": "2022-09-04T14:38:41.141774Z",
"structure_string": "B2 Br1\n1.0\n8.328137 0.000000 -4.397166\n0.000000 3.421533 0.000000\n-5.119897 0.000000 4.749852\nB Br\n2 1\ndirect\n-0.212842 0.000000 -0.331060 B\n0.292830 0.000000 0.173670 B\n0.082231 0.000000 0.345612 Br\n",
"nsites": 3,
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"elements": [
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"density": 2.8908423092075126,
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"volume": 58.31791265081068,
"volume_molar": 11.706622627085554,
"formula_full": "B2 Br1",
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},
{
"id": "jvasp-113563",
"created_at": "2022-09-04T14:38:47.649026Z",
"updated_at": "2022-09-04T14:38:47.649047Z",
"structure_string": "Ca1 Ti1 S3\n1.0\n4.729345 0.000000 -0.000000\n0.000000 4.729345 -0.000000\n0.000000 0.000000 4.729345\nCa Ti S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.500000 S\n",
"nsites": 5,
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"elements": [
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"density": 2.890641590408177,
"density_atomic": 0.047267976947333805,
"volume": 105.77986033908375,
"volume_molar": 12.740424170702074,
"formula_full": "Ca1 Ti1 S3",
"formula_reduced": "CaTiS3",
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"spacegroup": 221
},
{
"id": "jvasp-57604",
"created_at": "2022-09-04T14:37:29.999852Z",
"updated_at": "2022-09-04T14:37:29.999877Z",
"structure_string": "Na1 Mg1 F3\n1.0\n3.913054 -0.000000 -0.000000\n0.000000 3.913054 0.000000\n0.000000 0.000000 3.913054\nNa Mg F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"Mg",
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],
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"density": 2.890308189284531,
"density_atomic": 0.08344925825373442,
"volume": 59.916650005409075,
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"formula_full": "Na1 Mg1 F3",
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"spacegroup": 221
},
{
"id": "jvasp-115427",
"created_at": "2022-09-04T14:38:46.956491Z",
"updated_at": "2022-09-04T14:38:46.956521Z",
"structure_string": "Na1 As1 O1\n1.0\n3.135959 0.000000 -0.000000\n0.000000 3.135959 0.000000\n-0.000000 -0.000000 6.654932\nNa As O\n1 1 1\ndirect\n0.000000 0.000000 0.695811 Na\n0.000000 0.000000 0.260263 As\n0.000000 0.000000 0.006143 O\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-113197",
"created_at": "2022-09-04T14:38:46.933588Z",
"updated_at": "2022-09-04T14:38:46.933621Z",
"structure_string": "K4 Na2 Fe1 H3 F12\n1.0\n5.895349 -0.000000 0.000000\n0.000000 5.717145 0.390772\n-0.000000 -0.014326 8.338602\nK Na Fe H F\n4 2 1 3 12\ndirect\n0.499422 0.947442 0.755796 K\n0.985674 0.515425 0.267960 K\n0.499422 0.052558 0.244204 K\n0.985674 0.484575 0.732039 K\n0.008054 -0.000000 -0.000000 Na\n0.487367 0.500000 0.500000 Na\n0.990500 -0.000000 0.500000 Fe\n0.389471 0.631074 0.125279 H\n0.389471 0.368926 0.874721 H\n0.753534 0.500000 -0.000000 H\n0.770842 0.701029 0.988402 F\n0.770842 0.298971 0.011597 F\n0.475988 0.469729 0.763397 F\n0.475988 0.530271 0.236603 F\n0.288753 0.743887 0.035161 F\n0.762871 0.231285 0.495964 F\n0.216138 0.230411 0.495354 F\n0.991114 0.011703 0.273802 F\n0.991114 0.988297 0.726198 F\n0.762871 0.768715 0.504035 F\n0.288753 0.256114 0.964839 F\n0.216138 0.769589 0.504645 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.8901638199390627,
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"formula_full": "K4 Na2 Fe1 H3 F12",
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{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
"updated_at": "2022-09-04T14:38:40.459584Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
"nsites": 26,
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],
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"volume": 266.18747961366586,
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"formula_full": "Li6 Fe2 P2 C2 O14",
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"formula_anonymous": "ABCD3E7",
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{
"id": "jvasp-38238",
"created_at": "2022-09-04T14:37:48.607784Z",
"updated_at": "2022-09-04T14:37:48.607806Z",
"structure_string": "Rb3 Lu1\n1.0\n-3.169446 3.169446 6.168347\n3.169446 -3.169446 6.168347\n3.169446 3.169446 -6.168347\nRb Lu\n3 1\ndirect\n0.750002 0.250000 0.500002 Rb\n0.250000 0.750002 0.500002 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Lu\n",
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],
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"formula_full": "Rb3 Lu1",
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}
]
}