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{
"id": "jvasp-68914",
"created_at": "2022-09-04T14:35:58.351713Z",
"updated_at": "2022-09-04T14:35:58.351750Z",
"structure_string": "Be1 Bi1 Te2\n1.0\n-2.083691 2.083691 7.202219\n2.083691 -2.083691 7.202219\n2.083691 2.083691 -7.202219\nBe Bi Te\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Bi\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 Te\n",
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{
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"structure_string": "Pr2 Nd2 Sb2\n1.0\n4.458450 0.008928 -8.376025\n-0.269824 4.450287 -8.376025\n-0.008386 -0.008928 9.488704\nPr Nd Sb\n2 2 2\ndirect\n0.679034 0.679034 0.000002 Pr\n0.320967 0.320967 0.000001 Pr\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.862181 0.862181 0.000002 Sb\n0.137820 0.137820 0.000000 Sb\n",
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"Nd",
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],
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"volume": 187.6263068368683,
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"formula_full": "Pr2 Nd2 Sb2",
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{
"id": "jvasp-29198",
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"structure_string": "Te4 Mo4 Se4\n1.0\n3.444291 -0.000000 -0.000000\n-1.722146 2.982849 0.000539\n-0.000000 0.006766 36.526088\nTe Mo Se\n4 4 4\ndirect\n0.333347 0.666695 0.327285 Te\n0.666653 0.333306 0.424173 Te\n0.666421 0.332844 0.525990 Te\n0.333578 0.667157 0.225468 Te\n0.333461 0.666922 0.088747 Mo\n0.333202 0.666407 0.475092 Mo\n0.666797 0.333594 0.276366 Mo\n0.666538 0.333079 0.662711 Mo\n0.333090 0.666184 0.707431 Se\n0.666909 0.333817 0.044027 Se\n0.666685 0.333369 0.133556 Se\n0.333315 0.666632 0.617902 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
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"chemical_system": "Mo-Se-Te",
"density": 5.354269359465839,
"density_atomic": 0.03197768306856318,
"volume": 375.26170905724666,
"volume_molar": 18.832323614840888,
"formula_full": "Te4 Mo4 Se4",
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"spacegroup": 164
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{
"id": "jvasp-109831",
"created_at": "2022-09-04T14:38:18.917815Z",
"updated_at": "2022-09-04T14:38:18.917842Z",
"structure_string": "Rb1 Au1 Br3\n1.0\n5.387470 -0.000000 0.000000\n0.000000 5.387470 0.000000\n-0.000000 -0.000000 5.387470\nRb Au Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n-0.000000 0.500000 -0.000000 Br\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Au-Br-Rb",
"density": 5.54481122823407,
"density_atomic": 0.03197535757985276,
"volume": 156.37041704735876,
"volume_molar": 18.83369324318196,
"formula_full": "Rb1 Au1 Br3",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0002079999999999,
"spacegroup": 221
},
{
"id": "jvasp-12541",
"created_at": "2022-09-04T14:38:34.939180Z",
"updated_at": "2022-09-04T14:38:34.939194Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.067991 0.232158 -0.211019\n-1.168214 6.915764 0.413357\n-0.728862 -0.294095 7.643235\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500001 Sb\n0.000000 0.000000 0.000000 I\n0.655767 0.769236 0.823311 I\n0.344234 0.230764 0.176690 I\n0.718928 0.289089 0.569050 Cl\n0.281073 0.710912 0.430951 Cl\n0.497428 0.753149 0.081922 Cl\n0.502573 0.246852 0.918079 Cl\n0.824562 0.785281 0.503893 Cl\n0.175439 0.214720 0.496108 Cl\n0.889082 0.463847 0.195259 Cl\n0.110919 0.536154 0.804742 Cl\n",
"nsites": 12,
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"elements": [
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"I",
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],
"chemical_system": "Cl-I-Sb",
"density": 3.47784562116753,
"density_atomic": 0.03197172606808358,
"volume": 375.33162815314,
"volume_molar": 18.835832470151566,
"formula_full": "Sb1 I3 Cl8",
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"spacegroup": 2
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{
"id": "jvasp-66093",
"created_at": "2022-09-04T14:35:43.268247Z",
"updated_at": "2022-09-04T14:35:43.268277Z",
"structure_string": "Ba8 Ti4 Ni4\n1.0\n7.939736 0.000000 -0.000000\n-0.000000 7.939736 -0.000000\n-0.000000 0.000000 7.939736\nBa Ti Ni\n8 4 4\ndirect\n0.750000 0.250000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.750000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.250000 0.750000 0.250000 Ba\n0.250000 0.750000 0.750000 Ba\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 16,
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"elements": [
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"Ti",
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"density": 5.058947816089637,
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"volume": 500.5162551289403,
"volume_molar": 18.83862088159094,
"formula_full": "Ba8 Ti4 Ni4",
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"spacegroup": 225
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{
"id": "jvasp-20651",
"created_at": "2022-09-04T14:38:08.806966Z",
"updated_at": "2022-09-04T14:38:08.806992Z",
"structure_string": "Sm1 Sb1\n1.0\n3.859041 0.000000 2.228018\n1.286347 3.638339 2.228018\n0.000000 0.000000 4.456037\nSm Sb\n1 1\ndirect\n0.500000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Sb\n",
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"density": 7.222344781832478,
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"volume": 62.56498470411475,
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"formula_full": "Sm1 Sb1",
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"spacegroup": 225
},
{
"id": "jvasp-20746",
"created_at": "2022-09-04T14:37:42.940614Z",
"updated_at": "2022-09-04T14:37:42.940634Z",
"structure_string": "Sm1 Sb1\n1.0\n3.859041 0.000000 2.228018\n1.286347 3.638339 2.228018\n0.000000 0.000000 4.456037\nSm Sb\n1 1\ndirect\n0.500000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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"density": 7.222344781832478,
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"volume": 62.56498470411475,
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"formula_full": "Sm1 Sb1",
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"spacegroup": 225
},
{
"id": "jvasp-35633",
"created_at": "2022-09-04T14:37:41.278540Z",
"updated_at": "2022-09-04T14:37:41.278562Z",
"structure_string": "Mn1 Ag2 Ge1 Te4\n1.0\n6.227793 -0.000000 -0.000000\n-0.000000 6.227793 -0.000000\n-3.113896 -3.113896 6.452615\nMn Ag Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.249999 0.749999 0.500000 Ag\n0.749999 0.249999 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.366789 0.366789 0.240566 Te\n0.873776 0.873776 0.240566 Te\n0.126222 0.633210 0.759433 Te\n0.633210 0.126222 0.759433 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.664448542340201,
"density_atomic": 0.03196582338398918,
"volume": 250.26729028375303,
"volume_molar": 18.839310621406764,
"formula_full": "Mn1 Ag2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
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{
"id": "jvasp-88834",
"created_at": "2022-09-04T14:35:50.908306Z",
"updated_at": "2022-09-04T14:35:50.908332Z",
"structure_string": "Na12 Sb4 Te12\n1.0\n9.568210 0.000000 -0.000000\n0.000000 9.568210 0.000000\n-0.000000 -0.000000 9.568210\nNa Sb Te\n12 4 12\ndirect\n0.586874 0.913126 0.086874 Na\n0.182274 0.182274 0.182274 Na\n0.317726 0.817726 0.682274 Na\n0.682274 0.317726 0.817726 Na\n0.913126 0.086874 0.586874 Na\n0.086874 0.586874 0.913126 Na\n0.413126 0.413126 0.413126 Na\n0.328791 0.171209 0.828791 Na\n0.171209 0.828791 0.328791 Na\n0.828791 0.328791 0.171209 Na\n0.671209 0.671209 0.671209 Na\n0.817726 0.682274 0.317726 Na\n0.541182 0.041182 0.458818 Sb\n0.958818 0.958818 0.958818 Sb\n0.458818 0.541182 0.041182 Sb\n0.041182 0.458818 0.541182 Sb\n0.257171 0.120997 0.503952 Te\n0.742829 0.620997 0.996047 Te\n0.379003 0.496047 0.757171 Te\n0.996047 0.742829 0.620997 Te\n0.496047 0.757171 0.379003 Te\n0.120997 0.503952 0.257171 Te\n0.503952 0.257171 0.120997 Te\n0.620997 0.996047 0.742829 Te\n0.879003 0.003953 0.242829 Te\n0.003953 0.242829 0.879003 Te\n0.242829 0.879003 0.003953 Te\n0.757171 0.379003 0.496047 Te\n",
"nsites": 28,
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"density": 4.348831781419618,
"density_atomic": 0.03196435429929059,
"volume": 875.9757740709757,
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"formula_full": "Na12 Sb4 Te12",
"formula_reduced": "Na3SbTe3",
"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-12502",
"created_at": "2022-09-04T14:37:33.540861Z",
"updated_at": "2022-09-04T14:37:33.540897Z",
"structure_string": "Pr4 Br10\n1.0\n0.000000 7.799940 -0.314329\n4.189085 0.000000 0.000000\n0.000000 -0.202861 -13.396699\nPr Br\n4 10\ndirect\n0.072620 0.750001 0.160759 Pr\n0.927380 0.250000 0.839241 Pr\n0.573272 0.750001 0.658588 Pr\n0.426728 0.250000 0.341412 Pr\n0.672988 0.750001 0.270207 Br\n0.327012 0.250000 0.729793 Br\n0.153862 0.750001 0.931465 Br\n0.846138 0.250000 0.068535 Br\n0.694912 0.250000 0.509771 Br\n0.305088 0.750001 0.490229 Br\n0.044779 0.250000 0.323815 Br\n0.955222 0.750001 0.676185 Br\n0.351052 0.250000 0.120378 Br\n0.648948 0.750001 0.879622 Br\n",
"nsites": 14,
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"elements": [
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"density": 5.166147602363673,
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"volume": 437.99905468670215,
"volume_molar": 18.840656857644703,
"formula_full": "Pr4 Br10",
"formula_reduced": "Pr2Br5",
"formula_anonymous": "A2B5",
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"spacegroup": 11
},
{
"id": "jvasp-55602",
"created_at": "2022-09-04T14:36:40.311686Z",
"updated_at": "2022-09-04T14:36:40.311727Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n8.829709 0.031132 0.123925\n0.122635 8.828912 0.123925\n0.031456 0.031132 8.830523\nRb Cd Cl\n8 2 12\ndirect\n0.874909 0.250000 0.625091 Rb\n0.625091 0.874909 0.250001 Rb\n0.250000 0.625091 0.874909 Rb\n0.125091 0.750000 0.374909 Rb\n0.374909 0.125091 0.750000 Rb\n0.750000 0.374909 0.125092 Rb\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.289671 0.939231 0.070570 Cl\n0.439231 0.789672 0.570570 Cl\n0.429431 0.560768 0.210329 Cl\n0.210328 0.429431 0.560769 Cl\n0.560769 0.210328 0.429431 Cl\n0.060769 0.929431 0.710328 Cl\n0.710329 0.060768 0.929431 Cl\n0.929431 0.710328 0.060770 Cl\n0.570569 0.439231 0.789672 Cl\n0.789672 0.570569 0.439232 Cl\n0.070569 0.289672 0.939231 Cl\n0.939231 0.070569 0.289672 Cl\n",
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"formula_full": "Rb8 Cd2 Cl12",
"formula_reduced": "Rb4CdCl6",
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}
]
}