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{
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{
"id": "jvasp-64082",
"created_at": "2022-09-04T14:36:13.667558Z",
"updated_at": "2022-09-04T14:36:13.667592Z",
"structure_string": "Ba4 Mn1 Co1\n1.0\n0.000000 4.864458 4.864458\n4.864458 0.000000 4.864458\n4.864458 4.864458 0.000000\nBa Mn Co\n4 1 1\ndirect\n0.124962 0.625013 0.625013 Ba\n0.625013 0.625013 0.625013 Ba\n0.625013 0.124962 0.625013 Ba\n0.625013 0.625013 0.124962 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "jvasp-64384",
"created_at": "2022-09-04T14:38:12.005778Z",
"updated_at": "2022-09-04T14:38:12.005803Z",
"structure_string": "Ba4 Mn1 Cl1\n1.0\n0.000000 5.011865 5.011865\n5.011865 -0.000000 5.011865\n5.011865 5.011865 -0.000000\nBa Mn Cl\n4 1 1\ndirect\n0.123466 0.625511 0.625511 Ba\n0.625511 0.625511 0.625511 Ba\n0.625511 0.123466 0.625511 Ba\n0.625511 0.625511 0.123466 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n",
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{
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"structure_string": "Ba4 Mn1 Cd1\n1.0\n-0.000000 4.975819 4.975819\n4.975819 0.000000 4.975819\n4.975819 4.975819 0.000000\nBa Mn Cd\n4 1 1\ndirect\n0.124302 0.625233 0.625233 Ba\n0.625233 0.625233 0.625233 Ba\n0.625233 0.124302 0.625233 Ba\n0.625233 0.625233 0.124302 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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"Cd"
],
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"volume": 246.3903633445646,
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"formula_full": "Ba4 Mn1 Cd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64088",
"created_at": "2022-09-04T14:36:18.935422Z",
"updated_at": "2022-09-04T14:36:18.935432Z",
"structure_string": "Ba4 Mn1 Bi1\n1.0\n-0.000000 4.918430 4.918430\n4.918430 -0.000000 4.918430\n4.918430 4.918430 -0.000000\nBa Mn Bi\n4 1 1\ndirect\n0.125582 0.624806 0.624806 Ba\n0.624806 0.624806 0.624806 Ba\n0.624806 0.125582 0.624806 Ba\n0.624806 0.624806 0.125582 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Bi"
],
"chemical_system": "Ba-Bi-Mn",
"density": 5.674807188776993,
"density_atomic": 0.02521400126515924,
"volume": 237.96302446810822,
"volume_molar": 23.884113817037868,
"formula_full": "Ba4 Mn1 Bi1",
"formula_reduced": "Ba4MnBi",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-89041",
"created_at": "2022-09-04T14:35:51.176333Z",
"updated_at": "2022-09-04T14:35:51.176349Z",
"structure_string": "Ba4 Mg8 V8 O32\n1.0\n7.664694 0.000075 3.694616\n3.832401 8.837261 1.847374\n-0.004786 0.000074 9.808018\nBa Mg V O\n4 8 8 32\ndirect\n0.375001 0.249999 0.750002 Ba\n0.124998 0.749999 0.250000 Ba\n0.624998 0.750000 0.249999 Ba\n0.875001 0.250000 0.750001 Ba\n0.957159 0.249998 0.085680 Mg\n0.042841 0.750001 0.914320 Mg\n0.457158 0.585679 0.749998 Mg\n0.792840 0.914318 0.750002 Mg\n0.707159 0.749998 0.585681 Mg\n0.542841 0.414320 0.250002 Mg\n0.292840 0.250001 0.414319 Mg\n0.207159 0.085681 0.249999 Mg\n0.750000 0.081344 0.418656 V\n0.250000 0.418652 0.081348 V\n0.668653 0.081348 0.081346 V\n0.168653 0.581345 0.581348 V\n0.250000 0.918655 0.581345 V\n0.750000 0.581347 0.918653 V\n0.831346 0.418654 0.418653 V\n0.331346 0.918651 0.918655 V\n0.957654 0.733495 0.585756 O\n0.776910 0.414242 0.266505 O\n0.543411 0.233495 0.414244 O\n0.191148 0.266507 0.085757 O\n0.457654 0.085755 0.233497 O\n0.276910 0.766504 0.914243 O\n0.349647 0.585368 0.411108 O\n0.223089 0.585756 0.733495 O\n0.346123 0.914631 0.088891 O\n0.260757 0.088889 0.585367 O\n0.935014 0.411107 0.914632 O\n0.150352 0.088892 0.914632 O\n0.564985 0.585368 0.088892 O\n0.239242 0.914633 0.411110 O\n0.153877 0.411109 0.585369 O\n0.650352 0.414631 0.588893 O\n0.653876 0.085368 0.911110 O\n0.739242 0.911110 0.414634 O\n0.043411 0.914243 0.733495 O\n0.064986 0.588892 0.085368 O\n0.435014 0.414631 0.911108 O\n0.760757 0.085366 0.588890 O\n0.846123 0.588890 0.414631 O\n0.723089 0.233495 0.085757 O\n0.042345 0.266504 0.414244 O\n0.308851 0.414242 0.233493 O\n0.956588 0.085756 0.266505 O\n0.542345 0.914244 0.766504 O\n0.808851 0.733492 0.914243 O\n0.456588 0.766504 0.585757 O\n0.849647 0.911107 0.085368 O\n0.691148 0.585757 0.766507 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.0782544942272059,
"volume": 664.4985762609621,
"volume_molar": 7.695584540505977,
"formula_full": "Ba4 Mg8 V8 O32",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-20248",
"created_at": "2022-09-04T14:37:44.784550Z",
"updated_at": "2022-09-04T14:37:44.784580Z",
"structure_string": "Ba4 Mg8\n1.0\n3.321968 -5.753818 0.000000\n3.321968 5.753818 0.000000\n-0.000000 -0.000000 10.508507\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.556619 Ba\n0.666667 0.333333 0.056619 Ba\n0.666667 0.333333 0.443381 Ba\n0.333333 0.666667 0.943381 Ba\n0.161847 0.838153 0.250000 Mg\n0.838154 0.676307 0.750000 Mg\n0.323694 0.161847 0.750000 Mg\n0.676307 0.838154 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838153 0.161847 0.750000 Mg\n0.161847 0.323694 0.250000 Mg\n",
"nsites": 12,
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"elements": [
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"density": 3.0743430720323404,
"density_atomic": 0.029871612531192276,
"volume": 401.7191903339488,
"volume_molar": 20.160079251535592,
"formula_full": "Ba4 Mg8",
"formula_reduced": "BaMg2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-91402",
"created_at": "2022-09-04T14:35:53.439344Z",
"updated_at": "2022-09-04T14:35:53.439367Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n5.697595 0.000000 -1.832872\n-0.902879 7.260793 -2.806652\n0.004954 0.010640 9.787492\nBa Mg F\n4 6 20\ndirect\n0.717436 0.315029 0.434875 Ba\n0.282562 0.684971 0.565124 Ba\n0.614027 0.719592 0.228056 Ba\n0.385972 0.280408 0.771944 Ba\n0.253734 -0.000000 0.000000 Mg\n0.177197 0.016179 0.354395 Mg\n0.746265 -0.000000 0.000000 Mg\n0.073825 0.453853 0.147651 Mg\n0.926173 0.546147 0.852348 Mg\n0.822801 0.983821 0.645605 Mg\n0.866345 0.256602 0.732691 F\n0.780513 0.500000 0.000000 F\n0.219486 0.500000 0.000000 F\n0.517107 0.180965 0.034215 F\n0.482891 0.819035 0.965785 F\n0.236520 0.281027 0.473041 F\n0.763478 0.718973 0.526959 F\n0.133653 0.743397 0.267309 F\n0.021788 0.181971 0.043576 F\n0.089840 0.526911 0.704154 F\n0.614313 0.526911 0.704154 F\n0.910158 0.473089 0.295845 F\n0.385686 0.473089 0.295845 F\n-0.000000 -0.000000 0.500000 F\n0.636347 0.973910 0.778625 F\n0.857722 0.026090 0.221374 F\n0.363651 0.026090 0.221374 F\n0.142276 0.973910 0.778625 F\n0.978210 0.818028 0.956424 F\n0.499999 -0.000000 0.500000 F\n",
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"density": 4.406373880564509,
"density_atomic": 0.07404610014119624,
"volume": 405.15300526015443,
"volume_molar": 8.1329614233789,
"formula_full": "Ba4 Mg6 F20",
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"formula_anonymous": "A2B3C10",
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"spacegroup": 12
},
{
"id": "jvasp-99319",
"created_at": "2022-09-04T14:36:33.179711Z",
"updated_at": "2022-09-04T14:36:33.179727Z",
"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
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"formula_full": "Ba4 Mg4 P8 O28",
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{
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"structure_string": "Ba4 Mg2 Si4 O14\n1.0\n8.271139 0.000000 0.000000\n0.000000 8.271139 0.000000\n0.000000 -0.000000 5.463503\nBa Mg Si O\n4 2 4 14\ndirect\n0.664424 0.164424 0.509623 Ba\n0.835576 0.664424 0.490377 Ba\n0.164424 0.335576 0.490377 Ba\n0.335576 0.835576 0.509623 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.862643 0.362642 0.955492 Si\n0.137358 0.637358 0.955492 Si\n0.637358 0.862643 0.044507 Si\n0.362642 0.137358 0.044507 Si\n0.000000 0.500000 0.860429 O\n0.500000 0.000000 0.139571 O\n0.640225 0.859775 0.747484 O\n0.859775 0.359775 0.252516 O\n0.077531 0.806304 0.822182 O\n0.193697 0.077531 0.177817 O\n0.306303 0.577531 0.822182 O\n0.922469 0.193697 0.822182 O\n0.577531 0.693697 0.177817 O\n0.422469 0.306303 0.177817 O\n0.140225 0.640225 0.252516 O\n0.693697 0.422469 0.822182 O\n0.806304 0.922469 0.177817 O\n0.359775 0.140225 0.747484 O\n",
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"density_atomic": 0.06421099756445713,
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"formula_full": "Ba4 Mg2 Si4 O14",
"formula_reduced": "Ba2MgSi2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
},
{
"id": "jvasp-64726",
"created_at": "2022-09-04T14:35:54.214745Z",
"updated_at": "2022-09-04T14:35:54.214770Z",
"structure_string": "Ba4 Mg1 Zr1\n1.0\n-0.000000 5.051452 5.051452\n5.051452 0.000000 5.051452\n5.051452 5.051452 -0.000000\nBa Mg Zr\n4 1 1\ndirect\n0.123922 0.625359 0.625359 Ba\n0.625359 0.625359 0.625359 Ba\n0.625359 0.123922 0.625359 Ba\n0.625359 0.625359 0.123922 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Zr\n",
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],
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"volume": 257.79749166773377,
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66076",
"created_at": "2022-09-04T14:36:07.066205Z",
"updated_at": "2022-09-04T14:36:07.066233Z",
"structure_string": "Ba4 Mg1 W1\n1.0\n0.000000 4.863308 4.863308\n4.863308 -0.000000 4.863308\n4.863308 4.863308 -0.000000\nBa Mg W\n4 1 1\ndirect\n0.121765 0.626079 0.626079 Ba\n0.626079 0.626079 0.626079 Ba\n0.626079 0.121765 0.626079 Ba\n0.626079 0.626079 0.121765 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 W\n",
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},
{
"id": "jvasp-64376",
"created_at": "2022-09-04T14:35:43.572786Z",
"updated_at": "2022-09-04T14:35:43.572814Z",
"structure_string": "Ba4 Mg1 V1\n1.0\n0.000000 5.016863 5.016863\n5.016863 0.000000 5.016863\n5.016863 5.016863 -0.000000\nBa Mg V\n4 1 1\ndirect\n0.123244 0.625585 0.625585 Ba\n0.625585 0.625585 0.625585 Ba\n0.625585 0.123244 0.625585 Ba\n0.625585 0.625585 0.123244 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 V\n",
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"spacegroup": 216
}
]
}