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{
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"results": [
{
"id": "jvasp-50344",
"created_at": "2022-09-04T14:35:51.146195Z",
"updated_at": "2022-09-04T14:35:51.146215Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.222363 3.015133 4.332445\n-5.222363 3.015133 4.332445\n-0.000000 -6.030265 4.332445\nBa Hf O\n8 2 12\ndirect\n0.111379 0.749999 0.388620 Ba\n0.250000 0.611379 0.888620 Ba\n0.611379 0.888619 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.388620 0.111379 0.749999 Ba\n0.749999 0.388620 0.111380 Ba\n0.888619 0.250000 0.611379 Ba\n0.499999 0.499999 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.558416 0.228876 0.426665 O\n0.926665 0.728875 0.058417 O\n0.771123 0.573334 0.441583 O\n0.573334 0.441583 0.771123 O\n0.426665 0.558416 0.228876 O\n0.058416 0.926665 0.728875 O\n0.073334 0.271124 0.941583 O\n0.441583 0.771123 0.573334 O\n0.271124 0.941583 0.073334 O\n0.728875 0.058416 0.926665 O\n0.228876 0.426665 0.558416 O\n0.941583 0.073334 0.271124 O\n",
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{
"id": "jvasp-95556",
"created_at": "2022-09-04T14:35:54.788752Z",
"updated_at": "2022-09-04T14:35:54.788769Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Ba-H-O",
"density": 4.529253058039925,
"density_atomic": 0.07959475902945158,
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"volume_molar": 7.566001623010999,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6921185940000003,
"spacegroup": 14
},
{
"id": "jvasp-99185",
"created_at": "2022-09-04T14:36:34.097808Z",
"updated_at": "2022-09-04T14:36:34.097820Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.49219539730163,
"density_atomic": 0.07894352679780937,
"volume": 506.691322550717,
"volume_molar": 7.628416165677451,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6961985940000002,
"spacegroup": 14
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{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
"nsites": 40,
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"elements": [
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"H",
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"chemical_system": "Ba-H-O",
"density": 4.5294225163947095,
"density_atomic": 0.07959773700324589,
"volume": 502.52684945514034,
"volume_molar": 7.565718557745461,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6921165940000005,
"spacegroup": 14
},
{
"id": "jvasp-11154",
"created_at": "2022-09-04T14:37:09.388953Z",
"updated_at": "2022-09-04T14:37:09.388986Z",
"structure_string": "Ba8 Ge4\n1.0\n5.416558 -0.000000 0.000000\n0.000000 8.432030 0.000000\n0.000000 0.000000 10.166322\nBa Ge\n8 4\ndirect\n0.750000 0.352826 0.083972 Ba\n0.250000 0.647174 0.916028 Ba\n0.750000 0.852826 0.416028 Ba\n0.250000 0.147174 0.583972 Ba\n0.250000 0.019831 0.172850 Ba\n0.750000 0.980169 0.827150 Ba\n0.250000 0.519831 0.327150 Ba\n0.750000 0.480169 0.672850 Ba\n0.250000 0.748043 0.600574 Ge\n0.750000 0.251957 0.399426 Ge\n0.250000 0.248043 0.899426 Ge\n0.750000 0.751957 0.100574 Ge\n",
"nsites": 12,
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"elements": [
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"Ge"
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"density": 4.968061542775785,
"density_atomic": 0.02584412566178312,
"volume": 464.32215030377074,
"volume_molar": 23.301777892626532,
"formula_full": "Ba8 Ge4",
"formula_reduced": "Ba2Ge",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-97799",
"created_at": "2022-09-04T14:35:41.207649Z",
"updated_at": "2022-09-04T14:35:41.207675Z",
"structure_string": "Ba8 Ge16\n1.0\n6.850665 -0.000000 0.000000\n0.000000 9.151330 0.000000\n0.000000 0.000000 11.686962\nBa Ge\n8 16\ndirect\n0.750000 0.985165 0.308454 Ba\n0.750000 0.485165 0.191546 Ba\n0.250000 0.514835 0.808454 Ba\n0.750000 0.155869 0.906986 Ba\n0.250000 0.844131 0.093014 Ba\n0.750000 0.655869 0.593014 Ba\n0.250000 0.344131 0.406986 Ba\n0.250000 0.014835 0.691546 Ba\n0.250000 0.694612 0.541330 Ge\n0.750000 0.305388 0.458670 Ge\n0.250000 0.194612 0.958670 Ge\n0.750000 0.805388 0.041330 Ge\n0.938040 0.307824 0.649511 Ge\n0.250000 0.426319 0.092642 Ge\n0.750000 0.573681 0.907358 Ge\n0.938040 0.807824 0.850489 Ge\n0.438040 0.192176 0.149511 Ge\n0.561961 0.307824 0.649511 Ge\n0.061961 0.692176 0.350489 Ge\n0.061961 0.192176 0.149511 Ge\n0.561961 0.807824 0.850489 Ge\n0.438040 0.692176 0.350489 Ge\n0.750000 0.073681 0.592642 Ge\n0.250000 0.926319 0.407358 Ge\n",
"nsites": 24,
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"elements": [
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"density": 5.123932737233727,
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"volume": 732.6871574008641,
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"formula_full": "Ba8 Ge16",
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"spacegroup": 62
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{
"id": "jvasp-55611",
"created_at": "2022-09-04T14:36:43.704761Z",
"updated_at": "2022-09-04T14:36:43.704781Z",
"structure_string": "Ba8 Cl12 O2\n1.0\n5.028559 -8.709721 0.000000\n5.028559 8.709721 -0.000000\n0.000000 -0.000000 7.532997\nBa Cl O\n8 12 2\ndirect\n0.666667 0.333333 0.068169 Ba\n0.333333 0.666667 0.568169 Ba\n0.389824 0.194911 0.506714 Ba\n0.194911 0.805089 0.006713 Ba\n0.194911 0.389824 0.006713 Ba\n0.805089 0.610177 0.506714 Ba\n0.805089 0.194911 0.506714 Ba\n0.610177 0.805089 0.006713 Ba\n0.289603 0.144802 0.103909 Cl\n0.144802 0.855198 0.603909 Cl\n0.144802 0.289603 0.603909 Cl\n0.855198 0.710397 0.103909 Cl\n0.855198 0.144802 0.103909 Cl\n0.710397 0.855198 0.603909 Cl\n0.057187 0.528593 0.290426 Cl\n0.528593 0.057187 0.790426 Cl\n0.942813 0.471407 0.790426 Cl\n0.471407 0.942813 0.290426 Cl\n0.528593 0.471407 0.790426 Cl\n0.471407 0.528593 0.290426 Cl\n0.666667 0.333333 0.403590 O\n0.333333 0.666667 0.903590 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ba-Cl-O",
"density": 3.9158611591345154,
"density_atomic": 0.033340882978347,
"volume": 659.8505508773641,
"volume_molar": 18.062331354304675,
"formula_full": "Ba8 Cl12 O2",
"formula_reduced": "Ba4Cl6O",
"formula_anonymous": "AB4C6",
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"spacegroup": 186
},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Sn",
"S"
],
"chemical_system": "Ba-Cd-S-Sn",
"density": 4.141285213826088,
"density_atomic": 0.035146568498011205,
"volume": 1593.3276673416583,
"volume_molar": 17.134363374167716,
"formula_full": "Ba8 Cd8 Sn8 S32",
"formula_reduced": "BaCdSnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.7968096314285713,
"spacegroup": 43
},
{
"id": "jvasp-88985",
"created_at": "2022-09-04T14:36:12.403728Z",
"updated_at": "2022-09-04T14:36:12.403750Z",
"structure_string": "Ba8 Cd4 Se12\n1.0\n4.528968 0.000000 0.000000\n0.000000 9.320019 0.000000\n0.000000 0.000000 18.039943\nBa Cd Se\n8 4 12\ndirect\n0.750000 0.575219 0.285460 Ba\n0.750000 0.075219 0.214540 Ba\n0.250000 0.924781 0.785460 Ba\n0.750000 0.740821 0.539699 Ba\n0.250000 0.759179 0.039699 Ba\n0.750000 0.240821 0.960301 Ba\n0.250000 0.259179 0.460301 Ba\n0.250000 0.424781 0.714540 Ba\n0.250000 0.874490 0.366451 Cd\n0.250000 0.374490 0.133549 Cd\n0.750000 0.125510 0.633549 Cd\n0.750000 0.625510 0.866451 Cd\n0.250000 0.485143 0.904213 Se\n0.750000 0.189676 0.777902 Se\n0.250000 0.810324 0.222098 Se\n0.750000 0.689676 0.722098 Se\n0.250000 0.115232 0.071969 Se\n0.750000 0.384768 0.571968 Se\n0.250000 0.615232 0.428031 Se\n0.750000 0.014857 0.404213 Se\n0.250000 0.985143 0.595787 Se\n0.750000 0.514857 0.095787 Se\n0.250000 0.310324 0.277902 Se\n0.750000 0.884769 0.928031 Se\n",
"nsites": 24,
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"elements": [
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"Cd",
"Se"
],
"chemical_system": "Ba-Cd-Se",
"density": 5.442572046889328,
"density_atomic": 0.03151810012818648,
"volume": 761.4672173256065,
"volume_molar": 19.106928195251303,
"formula_full": "Ba8 Cd4 Se12",
"formula_reduced": "Ba2CdSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.3388578952777777,
"spacegroup": 62
},
{
"id": "jvasp-55234",
"created_at": "2022-09-04T14:37:04.478978Z",
"updated_at": "2022-09-04T14:37:04.479012Z",
"structure_string": "Ba8 Cd4 S12\n1.0\n4.373406 0.000000 0.000000\n-0.000000 8.994090 0.000000\n0.000000 0.000000 17.378029\nBa Cd S\n8 4 12\ndirect\n0.250000 0.263544 0.541818 Ba\n0.750001 0.236456 0.041818 Ba\n0.250000 0.763544 0.958182 Ba\n0.750001 0.736456 0.458182 Ba\n0.250000 0.922292 0.214812 Ba\n0.750001 0.077708 0.785188 Ba\n0.250000 0.422292 0.285188 Ba\n0.750001 0.577708 0.714812 Ba\n0.250000 0.377731 0.868525 Cd\n0.250000 0.877731 0.631475 Cd\n0.750001 0.622269 0.131475 Cd\n0.750001 0.122269 0.368525 Cd\n0.250000 0.314529 0.724318 S\n0.250000 0.484299 0.095953 S\n0.750001 0.515701 0.904047 S\n0.250000 0.984299 0.404047 S\n0.750001 0.015701 0.595953 S\n0.250000 0.618747 0.572204 S\n0.750001 0.381253 0.427796 S\n0.250000 0.118747 0.927796 S\n0.750001 0.685471 0.275682 S\n0.250000 0.814529 0.775682 S\n0.750001 0.185471 0.224318 S\n0.750001 0.881253 0.072204 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"S"
],
"chemical_system": "Ba-Cd-S",
"density": 4.695830315613405,
"density_atomic": 0.03511023195233011,
"volume": 683.5614197190522,
"volume_molar": 17.152096198556553,
"formula_full": "Ba8 Cd4 S12",
"formula_reduced": "Ba2CdS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.3150619483333332,
"spacegroup": 62
},
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Br-O",
"density": 4.675725201869476,
"density_atomic": 0.02964748916660778,
"volume": 742.0527207672881,
"volume_molar": 20.312481526370835,
"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-52478",
"created_at": "2022-09-04T14:35:54.448267Z",
"updated_at": "2022-09-04T14:35:54.448294Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.135893 -0.000000 0.000000\n0.000000 10.135893 0.000000\n-0.000000 -0.000000 7.627844\nBa Br O\n8 12 2\ndirect\n0.500000 0.733398 0.840103 Ba\n0.233398 0.000000 0.340103 Ba\n0.766602 0.000000 0.340103 Ba\n0.500000 0.266602 0.840103 Ba\n0.000000 0.233398 0.659896 Ba\n0.733398 0.500000 0.159897 Ba\n0.266602 0.500000 0.159897 Ba\n0.000000 0.766602 0.659896 Ba\n0.701581 0.701581 0.500000 Br\n0.298418 0.701581 0.500000 Br\n0.000000 0.500000 0.900214 Br\n0.000000 0.500000 0.400215 Br\n0.701581 0.298418 0.500000 Br\n0.298418 0.298418 0.500000 Br\n0.500000 0.000000 0.599785 Br\n0.798418 0.201582 0.000000 Br\n0.500000 0.000000 0.099785 Br\n0.798418 0.798418 0.000000 Br\n0.201582 0.798418 0.000000 Br\n0.201582 0.201582 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ba-Br-O",
"density": 4.427493211319976,
"density_atomic": 0.02807351829944063,
"volume": 783.6566747830233,
"volume_molar": 21.45132183207686,
"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0099572727272727,
"spacegroup": 137
}
]
}