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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume_molar&page=310",
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"results": [
{
"id": "jvasp-114467",
"created_at": "2022-09-04T14:38:41.124750Z",
"updated_at": "2022-09-04T14:38:41.124783Z",
"structure_string": "B1 Br3\n1.0\n6.369184 0.000000 -0.000000\n-3.184592 5.515875 0.000000\n-0.000000 0.000000 4.018956\nB Br\n1 3\ndirect\n0.000000 0.000000 0.000000 B\n0.300307 0.000000 0.000000 Br\n1.000000 0.300307 0.000000 Br\n0.699693 0.699694 0.000000 Br\n",
"nsites": 4,
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"volume": 141.192446225721,
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"formula_full": "B1 Br3",
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{
"id": "jvasp-66380",
"created_at": "2022-09-04T14:35:58.600050Z",
"updated_at": "2022-09-04T14:35:58.600071Z",
"structure_string": "Ba4 Fe1 Re1\n1.0\n-0.000000 4.731018 4.731018\n4.731018 -0.000000 4.731018\n4.731018 4.731018 -0.000000\nBa Fe Re\n4 1 1\ndirect\n0.124567 0.625145 0.625145 Ba\n0.625145 0.625145 0.625145 Ba\n0.625145 0.124567 0.625145 Ba\n0.625145 0.625145 0.124567 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Re\n",
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"volume": 211.78431708618504,
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"formula_full": "Ba4 Fe1 Re1",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-101384",
"created_at": "2022-09-04T14:36:43.342424Z",
"updated_at": "2022-09-04T14:36:43.342457Z",
"structure_string": "Rb3 Tm1 Cl6\n1.0\n6.869606 -0.000000 3.966169\n2.289869 6.476726 3.966169\n0.000000 0.000000 7.932338\nRb Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.770093 0.229908 0.229908 Cl\n0.229908 0.229908 0.770092 Cl\n0.229908 0.770093 0.770092 Cl\n0.229908 0.770093 0.229908 Cl\n0.770093 0.229908 0.770092 Cl\n0.770093 0.770093 0.229908 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"chemical_system": "Cl-Rb-Tm",
"density": 3.0020578983295,
"density_atomic": 0.02833423130572846,
"volume": 352.929991009788,
"volume_molar": 21.25394084286478,
"formula_full": "Rb3 Tm1 Cl6",
"formula_reduced": "Rb3TmCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-66530",
"created_at": "2022-09-04T14:35:51.354493Z",
"updated_at": "2022-09-04T14:35:51.354511Z",
"structure_string": "Ba4 P1 Pt1\n1.0\n-0.000000 4.730722 4.730722\n4.730722 -0.000000 4.730722\n4.730722 4.730722 -0.000000\nBa P Pt\n4 1 1\ndirect\n0.125147 0.624951 0.624951 Ba\n0.624951 0.624951 0.624951 Ba\n0.624951 0.125147 0.624951 Ba\n0.624951 0.624951 0.125147 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"P",
"Pt"
],
"chemical_system": "Ba-P-Pt",
"density": 6.080558050035095,
"density_atomic": 0.028336027937212578,
"volume": 211.74456819759268,
"volume_molar": 21.252593247522043,
"formula_full": "Ba4 P1 Pt1",
"formula_reduced": "Ba4PPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.9179367966666666,
"spacegroup": 216
},
{
"id": "jvasp-109486",
"created_at": "2022-09-04T14:38:16.529733Z",
"updated_at": "2022-09-04T14:38:16.529764Z",
"structure_string": "Rb2 Al1 Tl1 Br6\n1.0\n6.869209 -0.000000 3.965940\n2.289736 6.476352 3.965940\n-0.000000 -0.000000 7.931879\nRb Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775632 0.224368 0.224369 Br\n0.224369 0.224368 0.775631 Br\n0.224369 0.775631 0.775631 Br\n0.224369 0.775631 0.224368 Br\n0.775632 0.224368 0.775631 Br\n0.775632 0.775631 0.224368 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Rb-Tl",
"density": 4.149241563635046,
"density_atomic": 0.028339145041462878,
"volume": 352.86879633697646,
"volume_molar": 21.25025561353045,
"formula_full": "Rb2 Al1 Tl1 Br6",
"formula_reduced": "Rb2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-93323",
"created_at": "2022-09-04T14:36:17.811343Z",
"updated_at": "2022-09-04T14:36:17.811375Z",
"structure_string": "Ca4 Mg2\n1.0\n3.762704 -0.000000 0.000000\n-1.881352 3.258597 -0.000000\n0.000000 0.000000 17.267411\nCa Mg\n4 2\ndirect\n0.333333 0.666668 0.907539 Ca\n0.666667 0.333333 0.722757 Ca\n0.333333 0.666668 0.277243 Ca\n0.666667 0.333333 0.092461 Ca\n0.333333 0.666668 0.567608 Mg\n0.666667 0.333333 0.432392 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
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"density": 1.638609005951801,
"density_atomic": 0.028339573873088244,
"volume": 211.71807405677703,
"volume_molar": 21.249934056766925,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-102358",
"created_at": "2022-09-04T14:37:01.661721Z",
"updated_at": "2022-09-04T14:37:01.661731Z",
"structure_string": "K3 Mo1 Br6\n1.0\n6.869054 -0.000000 3.965850\n2.289685 6.476206 3.965850\n-0.000000 -0.000000 7.931701\nK Mo Br\n3 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n0.769084 0.230915 0.230916 Br\n0.230915 0.230915 0.769085 Br\n0.230915 0.769085 0.769085 Br\n0.230915 0.769085 0.230915 Br\n0.769084 0.230915 0.769085 Br\n0.769084 0.769085 0.230916 Br\n",
"nsites": 10,
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"elements": [
"K",
"Mo",
"Br"
],
"chemical_system": "Br-K-Mo",
"density": 3.259752272888435,
"density_atomic": 0.02834105941156323,
"volume": 352.8449609022016,
"volume_molar": 21.24882021009755,
"formula_full": "K3 Mo1 Br6",
"formula_reduced": "K3MoBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.195777453,
"spacegroup": 225
},
{
"id": "jvasp-12981",
"created_at": "2022-09-04T14:36:53.065632Z",
"updated_at": "2022-09-04T14:36:53.065657Z",
"structure_string": "Tl6 Ag3 I9\n1.0\n8.520482 -0.023778 2.872751\n2.055691 8.268816 2.872750\n-0.030500 -0.023776 8.991684\nTl Ag I\n6 3 9\ndirect\n0.327795 0.891053 0.551509 Tl\n0.551509 0.327795 0.891052 Tl\n0.672205 0.108947 0.448491 Tl\n0.108948 0.448491 0.672204 Tl\n0.448491 0.672205 0.108948 Tl\n0.891052 0.551509 0.327795 Tl\n0.000000 0.000000 0.000000 Ag\n0.844097 0.844097 0.844096 Ag\n0.155903 0.155903 0.155903 Ag\n0.155169 0.662278 0.914511 I\n0.085488 0.844831 0.337722 I\n0.296347 0.296347 0.296347 I\n0.703653 0.703653 0.703653 I\n0.500000 0.500000 0.500000 I\n0.844831 0.337722 0.085489 I\n0.337722 0.085488 0.844831 I\n0.662278 0.914512 0.155169 I\n0.914511 0.155168 0.662278 I\n",
"nsites": 18,
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"elements": [
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"Ag",
"I"
],
"chemical_system": "Ag-I-Tl",
"density": 7.038532103652478,
"density_atomic": 0.02834152714471154,
"volume": 635.110447933599,
"volume_molar": 21.248469531126577,
"formula_full": "Tl6 Ag3 I9",
"formula_reduced": "Tl2AgI3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-102920",
"created_at": "2022-09-04T14:37:03.111096Z",
"updated_at": "2022-09-04T14:37:03.111116Z",
"structure_string": "Br2 Cl3\n1.0\n5.646838 -0.393385 -0.516580\n-0.528836 5.635767 -0.516580\n-0.384052 -0.393385 5.657397\nBr Cl\n2 3\ndirect\n0.781587 0.781586 0.781587 Br\n0.218413 0.218413 0.218413 Br\n0.000000 -0.000000 0.500000 Cl\n0.500000 -0.000000 -0.000000 Cl\n-0.000000 0.500000 0.000000 Cl\n",
"nsites": 5,
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"elements": [
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"volume": 176.4144148111652,
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"formula_full": "Br2 Cl3",
"formula_reduced": "Br2Cl3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.0772548134999999,
"spacegroup": 166
},
{
"id": "jvasp-1993",
"created_at": "2022-09-04T14:36:09.746894Z",
"updated_at": "2022-09-04T14:36:09.746919Z",
"structure_string": "K1 Br1\n1.0\n4.016793 0.000000 2.319096\n1.338931 3.787069 2.319096\n0.000000 0.000000 4.638194\nK Br\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500000 0.500001 Br\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Br-K",
"density": 2.8007405121877316,
"density_atomic": 0.02834643297223281,
"volume": 70.55561459740389,
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"formula_full": "K1 Br1",
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"spacegroup": 225
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{
"id": "jvasp-66078",
"created_at": "2022-09-04T14:36:09.102471Z",
"updated_at": "2022-09-04T14:36:09.102498Z",
"structure_string": "Ba4 Ir1 Se1\n1.0\n0.000000 4.730124 4.730124\n4.730124 0.000000 4.730124\n4.730124 4.730124 0.000000\nBa Ir Se\n4 1 1\ndirect\n0.126278 0.624574 0.624574 Ba\n0.624574 0.624574 0.624574 Ba\n0.624574 0.126278 0.624574 Ba\n0.624574 0.624574 0.126278 Ba\n0.250000 0.250000 0.250000 Ir\n0.000000 0.000000 0.000000 Se\n",
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"volume": 211.66427987397472,
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"formula_full": "Ba4 Ir1 Se1",
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"spacegroup": 216
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{
"id": "jvasp-38492",
"created_at": "2022-09-04T14:35:51.036668Z",
"updated_at": "2022-09-04T14:35:51.036688Z",
"structure_string": "K6 Rh2\n1.0\n3.842834 -6.655984 0.000000\n3.842834 6.655984 -0.000000\n0.000000 -0.000000 5.515985\nK Rh\n6 2\ndirect\n0.186682 0.813317 0.750001 K\n0.626634 0.813317 0.750001 K\n0.186682 0.373365 0.750001 K\n0.813317 0.186682 0.250000 K\n0.373365 0.186682 0.250000 K\n0.813317 0.626634 0.250000 K\n0.333333 0.666666 0.250000 Rh\n0.666666 0.333333 0.750001 Rh\n",
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}