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{
"id": "jvasp-41913",
"created_at": "2022-09-04T14:37:30.519498Z",
"updated_at": "2022-09-04T14:37:30.519523Z",
"structure_string": "Sc2 Br4\n1.0\n6.679995 -0.000000 0.000000\n-0.000000 6.679995 0.000000\n0.000000 0.000000 3.712079\nSc Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.290268 0.290268 0.000000 Br\n0.709733 0.709733 0.000000 Br\n0.209733 0.790268 0.500000 Br\n0.790268 0.209733 0.500000 Br\n",
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{
"id": "jvasp-107486",
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"structure_string": "K2 Pd1 Br6\n1.0\n6.271853 -0.000000 3.621056\n2.090618 5.913160 3.621056\n-0.000000 -0.000000 7.242113\nK Pd Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Pd\n0.755239 0.244761 0.244762 Br\n0.244761 0.755239 0.755239 Br\n0.244761 0.755239 0.244762 Br\n0.755239 0.244761 0.755239 Br\n0.244761 0.244761 0.755239 Br\n0.755239 0.755239 0.244762 Br\n",
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{
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"updated_at": "2022-09-04T14:38:55.125438Z",
"structure_string": "Rb1 Se2\n1.0\n2.761878 -4.142534 -0.293650\n2.206603 3.821945 -0.000000\n-0.509859 0.294367 5.036924\nRb Se\n1 2\ndirect\n-0.000000 0.333296 0.166667 Rb\n0.727590 0.697148 0.619526 Se\n0.272408 -0.030443 0.713806 Se\n",
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"spacegroup": 12
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{
"id": "jvasp-119747",
"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.105272401126392,
"density_atomic": 0.09583781555094698,
"volume": 292.16024842631475,
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"formula_full": "Li4 V4 Ni4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-67204",
"created_at": "2022-09-04T14:35:57.183499Z",
"updated_at": "2022-09-04T14:35:57.183524Z",
"structure_string": "Y1 Ti1 Be1\n1.0\n1.626953 -2.817964 0.000000\n1.626953 2.817964 -0.000000\n0.000000 0.000000 6.431051\nY Ti Be\n1 1 1\ndirect\n0.666666 0.333332 0.307712 Y\n0.333332 0.666666 0.716929 Ti\n0.000000 0.000000 0.975359 Be\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.05087434815272618,
"volume": 58.96881451913484,
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"formula_full": "Y1 Ti1 Be1",
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{
"id": "jvasp-2889",
"created_at": "2022-09-04T14:36:34.712184Z",
"updated_at": "2022-09-04T14:36:34.712208Z",
"structure_string": "Rb2 Nb1 F6\n1.0\n3.072554 -5.321820 -0.000000\n3.072554 5.321820 0.000000\n0.000000 0.000000 4.673488\nRb Nb F\n2 1 6\ndirect\n0.333332 0.666666 0.706228 Rb\n0.666666 0.333332 0.293773 Rb\n0.000000 0.000000 0.000000 Nb\n0.838659 0.677320 0.772743 F\n0.322679 0.161339 0.772743 F\n0.838660 0.161339 0.772743 F\n0.161339 0.322679 0.227258 F\n0.677320 0.838659 0.227258 F\n0.161339 0.838660 0.227258 F\n",
"nsites": 9,
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"density": 4.105040633088311,
"density_atomic": 0.058885948693063746,
"volume": 152.83781954352926,
"volume_molar": 10.226787363806803,
"formula_full": "Rb2 Nb1 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 164
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{
"id": "jvasp-7663",
"created_at": "2022-09-04T14:37:05.088219Z",
"updated_at": "2022-09-04T14:37:05.088241Z",
"structure_string": "Sr1 S1\n1.0\n3.644661 0.000000 0.000000\n-0.000000 3.644661 -0.000000\n0.000000 0.000000 3.644661\nSr S\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 S\n",
"nsites": 2,
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"elements": [
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"volume": 48.41405049419718,
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},
{
"id": "jvasp-116743",
"created_at": "2022-09-04T14:38:44.812157Z",
"updated_at": "2022-09-04T14:38:44.812184Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.590205 0.000029 0.000000\n-3.795124 6.573255 0.000000\n-0.000000 -0.000000 5.381290\nSr Al N\n6 2 6\ndirect\n0.924647 0.641604 0.250000 Sr\n0.716956 0.075356 0.250000 Sr\n0.358396 0.283042 0.250000 Sr\n0.075354 0.358397 0.750000 Sr\n0.283044 0.924645 0.750000 Sr\n0.641604 0.716959 0.750000 Sr\n0.666667 0.333334 0.750000 Al\n0.333334 0.666667 0.250000 Al\n0.895863 0.591045 0.750000 N\n0.695181 0.104138 0.750000 N\n0.408958 0.304819 0.750000 N\n0.104138 0.408956 0.250000 N\n0.304820 0.895863 0.250000 N\n0.591042 0.695182 0.250000 N\n",
"nsites": 14,
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"density": 4.105015537055593,
"density_atomic": 0.05214428232584268,
"volume": 268.4858123564893,
"volume_molar": 11.548995386240902,
"formula_full": "Sr6 Al2 N6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-43161",
"created_at": "2022-09-04T14:36:52.180944Z",
"updated_at": "2022-09-04T14:36:52.180964Z",
"structure_string": "Li2 Co1 O2\n1.0\n3.087439 -0.000000 -0.000000\n-1.543719 2.675770 0.000357\n-0.000000 0.000649 5.132446\nLi Co O\n2 1 2\ndirect\n0.333329 0.666739 0.641100 Li\n0.666590 0.333261 0.358901 Li\n0.999960 0.000000 0.000000 Co\n0.333393 0.666863 0.241300 O\n0.666529 0.333137 0.758701 O\n",
"nsites": 5,
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"volume": 42.4005555973992,
"volume_molar": 5.106842282194878,
"formula_full": "Li2 Co1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-114088",
"created_at": "2022-09-04T14:38:50.017348Z",
"updated_at": "2022-09-04T14:38:50.017382Z",
"structure_string": "Ba2 Te2\n1.0\n5.985515 0.581247 -0.120127\n0.691430 -6.846113 1.311480\n2.315464 6.180867 -6.368303\nBa Te\n2 2\ndirect\n0.129687 0.051273 -0.018528 Ba\n0.793847 0.224772 0.654996 Ba\n0.793603 0.725668 0.655884 Te\n0.129933 0.550389 0.980584 Te\n",
"nsites": 4,
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{
"id": "jvasp-68998",
"created_at": "2022-09-04T14:36:16.882857Z",
"updated_at": "2022-09-04T14:36:16.882877Z",
"structure_string": "Ba1 Sr1 Y2\n1.0\n4.249186 0.000000 0.000000\n0.000000 4.249186 0.000000\n0.000000 -0.000000 9.024188\nBa Sr Y\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.731865 Y\n0.000000 0.000000 0.268135 Y\n",
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},
{
"id": "jvasp-38012",
"created_at": "2022-09-04T14:37:28.797270Z",
"updated_at": "2022-09-04T14:37:28.797298Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n6.529272 -0.000375 -0.000125\n0.000585 7.567935 0.000202\n0.000447 3.783755 6.554230\nBa Si N O\n3 6 2 12\ndirect\n0.895293 0.333337 0.333334 Ba\n0.104707 0.666664 0.666665 Ba\n0.000000 0.000000 0.000000 Ba\n0.611349 0.764042 0.829379 Si\n0.611352 0.829372 0.406594 Si\n0.611350 0.406587 0.764031 Si\n0.388652 0.235959 0.170620 Si\n0.388649 0.170630 0.593405 Si\n0.388650 0.593414 0.235968 Si\n0.434459 0.333334 0.333325 N\n0.565542 0.666667 0.666674 N\n0.591439 0.016056 0.682152 O\n0.408561 0.698223 0.983953 O\n0.408558 0.317860 0.698189 O\n0.408562 0.983945 0.317847 O\n0.829547 0.360587 0.698762 O\n0.170455 0.301226 0.059355 O\n0.829546 0.698775 0.940644 O\n0.170453 0.639414 0.301237 O\n0.170453 0.059363 0.639407 O\n0.591443 0.682141 0.301810 O\n0.829548 0.940638 0.360592 O\n0.591440 0.301778 0.016046 O\n",
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}