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{
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{
"id": "jvasp-111045",
"created_at": "2022-09-04T14:38:37.188628Z",
"updated_at": "2022-09-04T14:38:37.188655Z",
"structure_string": "Hg1 Pb2\n1.0\n3.559696 0.081742 0.176080\n1.722057 3.116511 0.176080\n-0.440994 -0.267035 8.122066\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.667474 0.667472 0.674084 Pb\n0.332529 0.332528 0.325916 Pb\n",
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{
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"created_at": "2022-09-04T14:38:37.186694Z",
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"structure_string": "Tm2 Si2 Os4 C2\n1.0\n5.923051 -0.012453 0.000000\n-4.682828 3.626818 0.000000\n-0.000000 0.000000 7.096937\nTm Si Os C\n2 2 4 2\ndirect\n0.546700 0.453301 0.250000 Tm\n0.453300 0.546701 0.750000 Tm\n0.268511 0.731490 0.250000 Si\n0.731490 0.268511 0.750000 Si\n0.835807 0.164194 0.056288 Os\n0.164193 0.835807 0.943712 Os\n0.164193 0.835807 0.556288 Os\n0.835807 0.164194 0.443712 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"volume": 152.04132012542584,
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"formula_full": "Tm2 Si2 Os4 C2",
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{
"id": "jvasp-111051",
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"updated_at": "2022-09-04T14:38:37.186594Z",
"structure_string": "Hf1 Nb1\n1.0\n2.968057 -0.017158 0.000000\n-0.994380 2.796581 0.000000\n-0.000000 -0.000000 4.794680\nHf Nb\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.499999 0.500000 Nb\n",
"nsites": 2,
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"elements": [
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"volume": 39.71601373388707,
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"formula_full": "Hf1 Nb1",
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"formula_anonymous": "AB",
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"spacegroup": 65
},
{
"id": "jvasp-120021",
"created_at": "2022-09-04T14:38:37.186397Z",
"updated_at": "2022-09-04T14:38:37.186421Z",
"structure_string": "H1 Br1 N1\n1.0\n3.764471 0.000000 0.000000\n-1.882235 3.260127 -0.000000\n0.000000 0.000000 3.517991\nH Br N\n1 1 1\ndirect\n0.333332 0.666666 0.000000 H\n0.000000 0.000000 0.000000 Br\n0.666666 0.333333 0.000000 N\n",
"nsites": 3,
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"elements": [
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"Br",
"N"
],
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"density": 3.6506265329628773,
"density_atomic": 0.06948451911434034,
"volume": 43.17508472733827,
"volume_molar": 8.666881251765243,
"formula_full": "H1 Br1 N1",
"formula_reduced": "HBrN",
"formula_anonymous": "ABC",
"energy_above_hull": 2.9280857849999995,
"spacegroup": 187
},
{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Pd"
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"density": 14.136971097659732,
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"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-111104",
"created_at": "2022-09-04T14:38:37.183028Z",
"updated_at": "2022-09-04T14:38:37.183053Z",
"structure_string": "Ba2 Cd2 Sn2\n1.0\n5.085322 -0.006417 4.222804\n2.371141 4.498692 4.222804\n-0.011677 -0.007035 8.462472\nBa Cd Sn\n2 2 2\ndirect\n0.545569 0.545568 0.705000 Ba\n0.454430 0.454430 0.295000 Ba\n0.158370 0.158369 0.276883 Cd\n0.841630 0.841628 0.723117 Cd\n0.838171 0.838170 0.103312 Sn\n0.161829 0.161828 0.896688 Sn\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Cd-Sn",
"density": 6.306470260095228,
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"volume": 194.0300271871569,
"volume_molar": 19.47460225646143,
"formula_full": "Ba2 Cd2 Sn2",
"formula_reduced": "BaCdSn",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-110841",
"created_at": "2022-09-04T14:38:37.181570Z",
"updated_at": "2022-09-04T14:38:37.181588Z",
"structure_string": "Nd2 Hg6\n1.0\n6.779482 0.000000 0.000000\n-3.389742 5.871204 0.000000\n0.000000 -0.000000 5.077426\nNd Hg\n2 6\ndirect\n0.333333 0.666666 0.750001 Nd\n0.666666 0.333333 0.250000 Nd\n0.835755 0.164245 0.750001 Hg\n0.328489 0.164245 0.750001 Hg\n0.835755 0.671511 0.750001 Hg\n0.164245 0.835754 0.250000 Hg\n0.671511 0.835754 0.250000 Hg\n0.164245 0.328489 0.250000 Hg\n",
"nsites": 8,
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"elements": [
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"density": 12.259072723319992,
"density_atomic": 0.039584275616168195,
"volume": 202.10045214853952,
"volume_molar": 15.213467131226867,
"formula_full": "Nd2 Hg6",
"formula_reduced": "NdHg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-110891",
"created_at": "2022-09-04T14:38:37.180745Z",
"updated_at": "2022-09-04T14:38:37.180777Z",
"structure_string": "Yb3 Cd1\n1.0\n4.785988 -0.000000 2.763192\n1.595329 4.512273 2.763192\n-0.000000 -0.000000 5.526383\nYb Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.749999 0.749999 Yb\n0.500000 0.500000 0.499999 Yb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"density": 8.786902723465241,
"density_atomic": 0.03351598896232911,
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"formula_reduced": "Yb3Cd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-30486",
"created_at": "2022-09-04T14:38:37.180474Z",
"updated_at": "2022-09-04T14:38:37.180505Z",
"structure_string": "Mg2 Zn2\n1.0\n3.121954 0.000000 0.000000\n0.000000 4.878179 0.000000\n0.000000 0.000000 4.659218\nMg Zn\n2 2\ndirect\n0.499997 0.535866 0.000000 Mg\n0.499997 0.130803 0.499998 Mg\n0.000000 0.022129 0.000000 Zn\n0.000000 0.644537 0.499998 Zn\n",
"nsites": 4,
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"density_atomic": 0.05637190718631461,
"volume": 70.9573296283841,
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"formula_full": "Mg2 Zn2",
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"formula_anonymous": "AB",
"energy_above_hull": 0.5123408823529412,
"spacegroup": 51
},
{
"id": "jvasp-5782",
"created_at": "2022-09-04T14:38:37.178462Z",
"updated_at": "2022-09-04T14:38:37.178487Z",
"structure_string": "Ti1 Ag1 Hg2\n1.0\n4.410012 0.000000 0.000000\n0.000000 4.410012 0.000000\n0.000000 0.000000 4.059571\nTi Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Ag",
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"density": 11.713278919822779,
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"volume": 78.95137243067923,
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"formula_full": "Ti1 Ag1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-111615",
"created_at": "2022-09-04T14:38:37.165160Z",
"updated_at": "2022-09-04T14:38:37.165183Z",
"structure_string": "Yb1 Ga6 Fe6\n1.0\n6.442999 -0.006893 -1.073213\n-1.606038 4.325320 -4.623453\n-0.014276 0.006893 6.531755\nYb Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.322958 -0.000000 0.322959 Ga\n0.677041 -0.000000 0.677042 Ga\n0.659379 0.659380 0.000001 Ga\n0.340621 0.340621 0.000000 Ga\n0.177231 0.677231 0.500000 Ga\n0.822768 0.322769 0.500001 Ga\n0.753944 0.500000 0.253945 Fe\n0.246055 0.500000 0.746057 Fe\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500001 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.44787458749173,
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"formula_full": "Yb1 Ga6 Fe6",
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"formula_anonymous": "AB6C6",
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{
"id": "jvasp-34132",
"created_at": "2022-09-04T14:38:37.155918Z",
"updated_at": "2022-09-04T14:38:37.155936Z",
"structure_string": "Te8 Mo8 S8\n1.0\n-1.856992 -2.824433 -0.000177\n0.000998 -0.001489 14.281857\n-7.816038 9.184301 0.000252\nTe Mo S\n8 8 8\ndirect\n0.804563 0.607421 0.804643 Te\n0.552084 0.882563 0.052161 Te\n0.424516 0.391014 0.924436 Te\n0.575794 0.623801 0.075878 Te\n0.325522 0.891014 0.325598 Te\n0.197952 0.382580 0.197870 Te\n0.174175 0.123812 0.174097 Te\n0.945385 0.107446 0.445309 Te\n0.361069 0.242729 0.360987 Mo\n0.641545 0.744148 0.641632 Mo\n0.842948 0.255655 0.842866 Mo\n0.907052 0.755654 0.407135 Mo\n0.108452 0.244166 0.608365 Mo\n0.388930 0.742703 0.889011 Mo\n0.594183 0.257403 0.094103 Mo\n0.155820 0.757394 0.155900 Mo\n0.427611 0.154572 0.927530 S\n0.057364 0.639647 0.557455 S\n0.074833 0.855480 0.574920 S\n0.692591 0.139656 0.692504 S\n0.675213 0.355490 0.675123 S\n0.807305 0.845527 0.807388 S\n0.322358 0.654570 0.322444 S\n0.942729 0.345555 0.442643 S\n",
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}