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{
"id": "jvasp-90857",
"created_at": "2022-09-04T14:35:49.505636Z",
"updated_at": "2022-09-04T14:35:49.505651Z",
"structure_string": "Ge4 Te4\n1.0\n0.000000 4.247010 -0.000000\n0.000000 -0.000000 4.345125\n12.161325 0.000000 0.000000\nGe Te\n4 4\ndirect\n0.250000 0.203498 0.634647 Ge\n0.250000 0.296502 0.134647 Ge\n0.750000 0.796503 0.365353 Ge\n0.750000 0.703499 0.865354 Ge\n0.250000 0.254638 0.873884 Te\n0.250000 0.245362 0.373884 Te\n0.750000 0.745363 0.126116 Te\n0.750000 0.754639 0.626117 Te\n",
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{
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"updated_at": "2022-09-04T14:36:11.160162Z",
"structure_string": "Be1 Zn1 Pd1\n1.0\n1.397331 -2.420248 0.000000\n1.397331 2.420248 -0.000000\n0.000000 -0.000000 5.849222\nBe Zn Pd\n1 1 1\ndirect\n0.000000 0.000000 0.984811 Be\n0.666667 0.333333 0.319056 Zn\n0.333333 0.666667 0.696132 Pd\n",
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{
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"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
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"elements": [
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"chemical_system": "Cl-Mn-Rb",
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"density_atomic": 0.03372870529178706,
"volume": 355.78003650564085,
"volume_molar": 17.854645495290896,
"formula_full": "Rb3 Mn2 Cl7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-86076",
"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
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"elements": [
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"density": 2.868073620429172,
"density_atomic": 0.0337314918080435,
"volume": 355.75064596278895,
"volume_molar": 17.853170545407007,
"formula_full": "Rb3 Mn2 Cl7",
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"spacegroup": 139
},
{
"id": "jvasp-105501",
"created_at": "2022-09-04T14:38:47.637226Z",
"updated_at": "2022-09-04T14:38:47.637256Z",
"structure_string": "Ga2 Ge2 Te4\n1.0\n4.148146 0.000000 0.000000\n-2.074073 3.592400 0.000000\n-0.000000 -0.000000 17.200362\nGa Ge Te\n2 2 4\ndirect\n0.333334 0.666667 0.331779 Ga\n0.666668 0.333333 0.668221 Ga\n0.666668 0.333333 0.824266 Ge\n0.333334 0.666667 0.175734 Ge\n0.333334 0.666667 0.908113 Te\n0.666668 0.333333 0.091887 Te\n0.666668 0.333333 0.407848 Te\n0.333334 0.666667 0.592152 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.151203933614258,
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"volume": 256.31634912636787,
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"formula_full": "Ga2 Ge2 Te4",
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"formula_anonymous": "ABC2",
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"spacegroup": 164
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{
"id": "jvasp-112526",
"created_at": "2022-09-04T14:38:41.815924Z",
"updated_at": "2022-09-04T14:38:41.815956Z",
"structure_string": "K4 Ti2 O4 F8\n1.0\n5.994923 -0.053961 0.000000\n-1.003891 5.910517 0.000000\n-0.000000 -0.000000 7.563753\nK Ti O F\n4 2 4 8\ndirect\n0.976755 0.501492 0.250000 K\n0.498508 0.023244 0.750000 K\n0.023244 0.498508 0.750000 K\n0.501492 0.976756 0.250000 K\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.542581 0.542581 0.750000 O\n0.457419 0.457420 0.250000 O\n0.003864 0.003864 0.250000 O\n-0.003864 -0.003864 0.750000 O\n0.251448 0.251448 -0.006176 F\n0.789422 0.210578 0.500000 F\n0.789422 0.210578 -0.000000 F\n0.210578 0.789422 0.500000 F\n0.210578 0.789422 -0.000000 F\n0.251448 0.251448 0.506176 F\n0.748552 0.748553 0.493824 F\n0.748552 0.748553 0.006176 F\n",
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"density": 2.904804743674384,
"density_atomic": 0.06726521809522727,
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"volume_molar": 8.952830200408277,
"formula_full": "K4 Ti2 O4 F8",
"formula_reduced": "K2Ti(OF2)2",
"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-38239",
"created_at": "2022-09-04T14:37:53.963119Z",
"updated_at": "2022-09-04T14:37:53.963139Z",
"structure_string": "Rb3 Mn1\n1.0\n-3.371504 3.371504 4.845859\n3.371504 -3.371504 4.845859\n3.371504 3.371504 -4.845859\nRb Mn\n3 1\ndirect\n0.749999 0.250000 0.499999 Rb\n0.250000 0.749999 0.499999 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Mn\n",
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"density": 2.3464316662146594,
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"volume": 220.3322772694369,
"volume_molar": 33.17179969219743,
"formula_full": "Rb3 Mn1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-19864",
"created_at": "2022-09-04T14:36:36.414749Z",
"updated_at": "2022-09-04T14:36:36.414782Z",
"structure_string": "Er1 Pd1\n1.0\n3.459621 0.000000 -0.000000\n0.000000 3.459621 0.000000\n0.000000 0.000000 3.459621\nEr Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
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"volume": 41.40812578173913,
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"formula_full": "Er1 Pd1",
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"spacegroup": 221
},
{
"id": "jvasp-10785",
"created_at": "2022-09-04T14:38:06.143588Z",
"updated_at": "2022-09-04T14:38:06.143609Z",
"structure_string": "Li4 Ga4 Se8\n1.0\n6.615319 0.000000 0.000000\n0.000000 6.909057 0.000000\n0.000000 0.000000 8.238141\nLi Ga Se\n4 4 8\ndirect\n0.120287 0.911983 0.622022 Li\n0.620287 0.088017 0.377978 Li\n0.620287 0.588017 0.122022 Li\n0.120287 0.411983 0.877978 Li\n0.622584 0.574566 0.625934 Ga\n0.122584 0.425434 0.374065 Ga\n0.122584 0.925435 0.125934 Ga\n0.622584 0.074566 0.874065 Ga\n0.502953 0.908937 0.631127 Se\n0.002953 0.091063 0.368873 Se\n0.002953 0.591064 0.131127 Se\n0.502953 0.408937 0.868872 Se\n0.992176 0.069713 0.878454 Se\n0.492176 0.930287 0.121546 Se\n0.492176 0.430287 0.378454 Se\n0.992176 0.569713 0.621546 Se\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li4 Ga4 Se8",
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{
"id": "jvasp-105502",
"created_at": "2022-09-04T14:36:49.022647Z",
"updated_at": "2022-09-04T14:36:49.022670Z",
"structure_string": "Ga2 Cu1 Ag1 Se4\n1.0\n5.308217 0.014424 -4.552923\n-1.112758 5.190294 -4.552923\n-0.011627 -0.014424 6.993293\nGa Cu Ag Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.500000 0.499999 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.249999 0.750000 0.500000 Ag\n0.645941 0.620666 0.503632 Se\n0.117034 0.142309 0.496368 Se\n0.857690 0.354058 0.974723 Se\n0.379333 0.882965 0.025276 Se\n",
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"formula_full": "Ga2 Cu1 Ag1 Se4",
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{
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"created_at": "2022-09-04T14:38:51.315254Z",
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"structure_string": "Sn7 F1\n1.0\n6.468947 -0.000000 0.000000\n0.000000 6.468947 -0.000000\n0.000000 0.000000 6.468947\nSn F\n7 1\ndirect\n0.235192 0.235192 0.735192 Sn\n0.000000 0.500000 0.000000 Sn\n0.235192 0.764809 0.264808 Sn\n0.500000 0.000000 0.000000 Sn\n0.764809 0.235192 0.264808 Sn\n0.500000 0.500000 0.500000 Sn\n0.764809 0.764809 0.735192 Sn\n0.000000 0.000000 0.500000 F\n",
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},
{
"id": "jvasp-12751",
"created_at": "2022-09-04T14:38:16.461314Z",
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"structure_string": "Se4 O4 F8\n1.0\n5.447295 0.000000 0.000000\n0.000000 6.087027 0.000000\n0.000000 0.000000 7.498739\nSe O F\n4 4 8\ndirect\n0.460180 0.751813 0.810852 Se\n0.539819 0.251813 0.189148 Se\n0.039820 0.251813 0.810852 Se\n0.960179 0.751813 0.189148 Se\n0.267354 0.383801 0.906298 O\n0.232645 0.883801 0.906298 O\n0.767354 0.383801 0.093702 O\n0.732645 0.883801 0.093702 O\n0.128472 0.983034 0.275263 F\n0.628471 0.983034 0.724737 F\n0.871527 0.483034 0.724737 F\n0.371528 0.483034 0.275263 F\n0.833491 0.699354 0.402015 F\n0.166508 0.199354 0.597986 F\n0.666508 0.199354 0.402015 F\n0.333491 0.699354 0.597986 F\n",
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