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{
"id": "jvasp-24307",
"created_at": "2022-09-04T14:38:06.237428Z",
"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",
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{
"id": "jvasp-37106",
"created_at": "2022-09-04T14:38:06.238204Z",
"updated_at": "2022-09-04T14:38:06.238221Z",
"structure_string": "Sc2 Mn1 C1\n1.0\n2.995688 2.995688 -0.000000\n2.995688 0.000000 -2.995688\n0.000000 2.995688 -2.995688\nSc Mn C\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 C\n",
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"volume": 53.767486519843,
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"formula_full": "Sc2 Mn1 C1",
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"spacegroup": 225
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{
"id": "jvasp-11476",
"created_at": "2022-09-04T14:38:06.246881Z",
"updated_at": "2022-09-04T14:38:06.246909Z",
"structure_string": "Ti2 Ni2 O6\n1.0\n4.473728 -0.003391 3.074402\n1.615903 4.171617 3.074273\n-0.004736 -0.003408 5.428095\nTi Ni O\n2 2 6\ndirect\n0.143892 0.143905 0.143900 Ti\n0.856107 0.856096 0.856101 Ti\n0.650856 0.650858 0.650859 Ni\n0.349143 0.349143 0.349142 Ni\n0.945579 0.236105 0.561658 O\n0.561650 0.945582 0.236110 O\n0.236103 0.561654 0.945581 O\n0.054420 0.763896 0.438343 O\n0.438349 0.054419 0.763891 O\n0.763896 0.438347 0.054420 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.06098030609644,
"density_atomic": 0.09859669988416424,
"volume": 101.4232729061768,
"volume_molar": 6.1078522578089105,
"formula_full": "Ti2 Ni2 O6",
"formula_reduced": "TiNiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-49995",
"created_at": "2022-09-04T14:38:06.249044Z",
"updated_at": "2022-09-04T14:38:06.249070Z",
"structure_string": "Ce2 Se1 O2\n1.0\n-1.965268 1.965268 6.158975\n1.965268 -1.965268 6.158975\n1.965268 1.965268 -6.158975\nCe Se O\n2 1 2\ndirect\n0.351872 0.351872 0.000000 Ce\n0.648129 0.648129 0.000000 Ce\n0.000000 0.000000 0.000000 Se\n0.750001 0.250000 0.500001 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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"elements": [
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"density": 6.826934436112118,
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"volume": 95.15070226226487,
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"formula_full": "Ce2 Se1 O2",
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"spacegroup": 139
},
{
"id": "jvasp-39261",
"created_at": "2022-09-04T14:38:06.250814Z",
"updated_at": "2022-09-04T14:38:06.250839Z",
"structure_string": "K3 Si1\n1.0\n0.000000 4.183231 4.183231\n4.183231 -0.000000 4.183231\n4.183231 4.183231 0.000000\nK Si\n3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Si\n",
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"elements": [
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"volume": 146.40824583303302,
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"formula_full": "K3 Si1",
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{
"id": "jvasp-19794",
"created_at": "2022-09-04T14:38:06.253488Z",
"updated_at": "2022-09-04T14:38:06.253521Z",
"structure_string": "Zn2 Pd2\n1.0\n3.426949 0.000000 -0.000000\n0.000000 4.105210 0.000000\n0.000000 0.000000 4.105210\nZn Pd\n2 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "jvasp-45255",
"created_at": "2022-09-04T14:38:06.255099Z",
"updated_at": "2022-09-04T14:38:06.255124Z",
"structure_string": "Na4 Sn2 Te2 O12\n1.0\n0.000000 5.459253 0.001028\n5.544474 0.000000 0.000000\n0.000000 -5.459594 -7.785571\nNa Sn Te O\n4 2 2 12\ndirect\n0.240649 0.956288 0.250408 Na\n0.759351 0.456289 0.249592 Na\n0.240649 0.543711 0.750408 Na\n0.759351 0.043711 0.749592 Na\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.663225 0.029550 0.258786 O\n0.336775 0.529549 0.241213 O\n0.138952 0.789359 0.949387 O\n0.861049 0.289359 0.550613 O\n0.861048 0.210641 0.050613 O\n0.756751 0.694344 0.048126 O\n0.243249 0.305655 0.951873 O\n0.756751 0.805655 0.548126 O\n0.663225 0.470450 0.758786 O\n0.243249 0.194344 0.451874 O\n0.138951 0.710640 0.449387 O\n0.336775 0.970450 0.741213 O\n",
"nsites": 20,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Na-O-Sn-Te",
"density": 5.47273053944607,
"density_atomic": 0.08487959616490624,
"volume": 235.62788825177125,
"volume_molar": 7.094921550168585,
"formula_full": "Na4 Sn2 Te2 O12",
"formula_reduced": "Na2SnTeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-4705",
"created_at": "2022-09-04T14:38:06.258049Z",
"updated_at": "2022-09-04T14:38:06.258075Z",
"structure_string": "Au2 Se2\n1.0\n2.072073 -3.588934 0.000000\n2.072073 3.588934 0.000000\n0.000000 0.000000 5.801239\nAu Se\n2 2\ndirect\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.666666 0.333333 0.750000 Se\n0.333333 0.666666 0.250000 Se\n",
"nsites": 4,
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"elements": [
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"density": 10.620655862456752,
"density_atomic": 0.04635949689160718,
"volume": 86.28221331548038,
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"formula_full": "Au2 Se2",
"formula_reduced": "AuSe",
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"spacegroup": 194
},
{
"id": "jvasp-38002",
"created_at": "2022-09-04T14:38:06.259458Z",
"updated_at": "2022-09-04T14:38:06.259482Z",
"structure_string": "Fe1 Cl1\n1.0\n3.106321 0.000000 -0.000000\n0.000000 3.106321 0.000000\n0.000000 0.000000 3.106321\nFe Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cl\n",
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"elements": [
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"spacegroup": 221
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{
"id": "jvasp-14536",
"created_at": "2022-09-04T14:38:06.261251Z",
"updated_at": "2022-09-04T14:38:06.261287Z",
"structure_string": "Y1 Hg1\n1.0\n3.702380 0.000000 0.000000\n0.000000 3.702380 0.000000\n-0.000000 0.000000 3.702380\nY Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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{
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"created_at": "2022-09-04T14:38:06.262658Z",
"updated_at": "2022-09-04T14:38:06.262681Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-2.908803 2.874298 4.363274\n2.874298 -2.908803 4.363274\n2.896031 2.896031 -4.385765\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.775607 0.253750 0.992197 O\n0.239463 0.251275 0.972696 O\n0.746251 0.224394 0.507804 O\n0.748725 0.760538 0.527305 O\n0.251275 0.239462 0.472697 O\n0.760538 0.748725 0.027305 O\n0.253750 0.775606 0.492197 O\n0.224394 0.746251 0.007805 O\n",
"nsites": 16,
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"volume": 145.2774115532748,
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"formula_full": "Li4 Mn2 Cr2 O8",
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{
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"updated_at": "2022-09-04T14:38:06.263462Z",
"structure_string": "Sr4 Ga8 As8\n1.0\n0.000000 9.655814 -0.005161\n4.096967 0.000000 0.000000\n0.000000 -1.225777 -12.566352\nSr Ga As\n4 8 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.201350 0.500000 0.775876 Sr\n0.798649 0.500000 0.224124 Sr\n0.600379 0.000000 0.446399 Ga\n0.107858 0.000000 0.062587 Ga\n0.392874 0.500000 0.218849 Ga\n0.892141 0.000000 0.937413 Ga\n0.194447 0.500000 0.323650 Ga\n0.399620 0.000000 0.553601 Ga\n0.805552 0.500000 0.676350 Ga\n0.607125 0.500000 0.781151 Ga\n0.260631 0.500000 0.031431 As\n0.951361 0.000000 0.742365 As\n0.448766 0.000000 0.754854 As\n0.048639 0.000000 0.257635 As\n0.551233 0.000000 0.245146 As\n0.757926 0.500000 0.475218 As\n0.739368 0.500000 0.968569 As\n0.242073 0.500000 0.524781 As\n",
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}