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{
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{
"id": "jvasp-117846",
"created_at": "2022-09-04T14:38:29.162558Z",
"updated_at": "2022-09-04T14:38:29.162584Z",
"structure_string": "P2 Br1\n1.0\n5.518174 0.000000 0.000000\n0.000000 5.166862 0.000000\n0.000000 0.000000 3.079475\nP Br\n2 1\ndirect\n0.189437 0.923997 0.000000 P\n0.810562 0.923997 0.000000 P\n0.000000 0.424005 0.000000 Br\n",
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{
"id": "jvasp-54897",
"created_at": "2022-09-04T14:37:27.617709Z",
"updated_at": "2022-09-04T14:37:27.617738Z",
"structure_string": "Zn3 Te3\n1.0\n2.179218 -3.774520 0.000000\n2.179221 3.774518 -0.000000\n0.000000 0.000000 10.674706\nZn Te\n3 3\ndirect\n0.333477 0.000029 0.693338 Zn\n0.666552 0.666523 0.360005 Zn\n-0.000029 0.333448 0.026672 Zn\n0.333271 -0.000106 0.443329 Te\n0.000106 0.333376 0.776662 Te\n0.666623 0.666729 0.109995 Te\n",
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"volume": 175.60970386195484,
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{
"id": "jvasp-19941",
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"updated_at": "2022-09-04T14:37:48.415094Z",
"structure_string": "Y1 Te1\n1.0\n3.774412 -0.000000 2.179157\n1.258138 3.558549 2.179157\n0.000000 -0.000000 4.358314\nY Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Te\n",
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"volume": 58.53838961903843,
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"formula_full": "Y1 Te1",
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"formula_anonymous": "AB",
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"spacegroup": 225
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{
"id": "jvasp-2703",
"created_at": "2022-09-04T14:36:51.776810Z",
"updated_at": "2022-09-04T14:36:51.776826Z",
"structure_string": "Na6 Sb2\n1.0\n2.668617 -4.622181 0.000000\n2.668617 4.622181 0.000000\n0.000000 0.000000 9.491715\nNa Sb\n6 2\ndirect\n0.333334 0.666668 0.082540 Na\n0.666668 0.333334 0.582539 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.417460 Na\n0.666668 0.333334 0.917460 Na\n0.666668 0.333334 0.250000 Sb\n0.333334 0.666668 0.750000 Sb\n",
"nsites": 8,
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"density": 2.7051331366114573,
"density_atomic": 0.03416505352708613,
"volume": 234.15739693361175,
"volume_molar": 17.62661005411753,
"formula_full": "Na6 Sb2",
"formula_reduced": "Na3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-28638",
"created_at": "2022-09-04T14:35:41.441678Z",
"updated_at": "2022-09-04T14:35:41.441698Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n3.371127 0.000004 -0.000008\n-1.685561 2.919488 -0.000034\n-0.000093 -0.000402 35.688851\nTe Mo W S\n4 3 1 4\ndirect\n0.333358 0.666710 0.335384 Te\n0.333357 0.666707 0.709591 Te\n0.333330 0.666664 0.228812 Te\n0.333347 0.666690 0.603635 Te\n0.333317 0.666634 0.094813 Mo\n0.333324 0.666647 0.469348 Mo\n0.666685 0.333365 0.656686 Mo\n0.666677 0.333353 0.282102 W\n0.666644 0.333289 0.052508 S\n0.666644 0.333295 0.427024 S\n0.666657 0.333312 0.137177 S\n0.666672 0.333332 0.511669 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"S"
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"chemical_system": "Mo-S-Te-W",
"density": 5.249072704888871,
"density_atomic": 0.03416383172336481,
"volume": 351.2486566837039,
"volume_molar": 17.627240435918164,
"formula_full": "Te4 Mo3 W1 S4",
"formula_reduced": "Te4Mo3WS4",
"formula_anonymous": "AB3C4D4",
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"spacegroup": 156
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{
"id": "jvasp-17586",
"created_at": "2022-09-04T14:38:30.516988Z",
"updated_at": "2022-09-04T14:38:30.517015Z",
"structure_string": "Ca2 Pb2\n1.0\n4.563205 0.000000 0.000000\n0.000000 5.065384 0.000000\n0.000000 0.000000 5.065384\nCa Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.000000 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 7.014065940362039,
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"volume": 117.08323896639054,
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"formula_full": "Ca2 Pb2",
"formula_reduced": "CaPb",
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"spacegroup": 123
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{
"id": "jvasp-38642",
"created_at": "2022-09-04T14:38:30.502770Z",
"updated_at": "2022-09-04T14:38:30.502797Z",
"structure_string": "Mg1 Pb3\n1.0\n1.768819 -3.063685 -0.000000\n1.768819 3.063685 -0.000000\n0.000000 -0.000000 10.802908\nMg Pb\n1 3\ndirect\n0.333333 0.666668 0.500000 Mg\n0.000000 0.000000 0.728874 Pb\n0.333333 0.666668 0.000000 Pb\n0.000000 0.000000 0.271126 Pb\n",
"nsites": 4,
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"elements": [
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"density": 9.160508158380289,
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"formula_full": "Mg1 Pb3",
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"spacegroup": 187
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{
"id": "jvasp-95115",
"created_at": "2022-09-04T14:36:17.908056Z",
"updated_at": "2022-09-04T14:36:17.908087Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n8.001061 0.000001 -2.695372\n-0.908009 7.949371 -2.695372\n0.033118 0.037115 13.321346\nTl Hg Cl\n10 3 16\ndirect\n0.455759 0.922986 0.178150 Tl\n0.264100 0.264100 0.528199 Tl\n0.922986 0.722390 0.178150 Tl\n0.077014 0.277609 0.821850 Tl\n0.744838 0.544240 0.821851 Tl\n0.722390 0.255162 0.178150 Tl\n0.735900 0.735899 0.471801 Tl\n0.277609 0.744837 0.821851 Tl\n0.255162 0.455759 0.178150 Tl\n0.544241 0.077013 0.821850 Tl\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.512572 0.348830 0.369466 Cl\n0.600225 0.600225 0.200451 Cl\n0.143105 0.979364 0.630535 Cl\n0.149053 0.671921 0.000000 Cl\n0.671921 0.850947 0.000000 Cl\n0.100449 0.100449 0.200898 Cl\n0.020635 0.512571 0.369466 Cl\n0.487428 0.651169 0.630535 Cl\n0.651170 0.143105 0.630535 Cl\n0.979364 0.487428 0.630535 Cl\n0.856895 0.020635 0.369466 Cl\n0.850947 0.328079 0.000000 Cl\n0.328079 0.149053 0.000000 Cl\n0.399775 0.399774 0.799549 Cl\n0.348830 0.856894 0.369466 Cl\n0.899551 0.899550 0.799102 Cl\n",
"nsites": 29,
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"elements": [
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"Hg",
"Cl"
],
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"density": 6.28479967053241,
"density_atomic": 0.03416250862692947,
"volume": 848.883795879674,
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"formula_full": "Tl10 Hg3 Cl16",
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"formula_anonymous": "A3B10C16",
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"spacegroup": 87
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{
"id": "jvasp-110047",
"created_at": "2022-09-04T14:38:01.145601Z",
"updated_at": "2022-09-04T14:38:01.145611Z",
"structure_string": "Tl3 Cd1\n1.0\n4.755609 -0.000000 2.745652\n1.585203 4.483631 2.745652\n-0.000000 -0.000000 5.491304\nTl Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.749999 Tl\n0.500000 0.500000 0.499999 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"formula_full": "Tl3 Cd1",
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},
{
"id": "jvasp-1198",
"created_at": "2022-09-04T14:35:48.472908Z",
"updated_at": "2022-09-04T14:35:48.472935Z",
"structure_string": "Zn1 Te1\n1.0\n3.774536 0.000000 2.179229\n1.258178 3.558667 2.179229\n0.000000 0.000000 4.358459\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n",
"nsites": 2,
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"elements": [
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{
"id": "jvasp-38433",
"created_at": "2022-09-04T14:37:42.187473Z",
"updated_at": "2022-09-04T14:37:42.187504Z",
"structure_string": "Pr1 Nd1 Mg2\n1.0\n0.000000 3.882980 3.882980\n3.882980 -0.000000 3.882980\n3.882980 3.882980 0.000000\nPr Nd Mg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Nd\n0.499999 0.499999 0.499999 Mg\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"volume": 117.09152346063917,
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"formula_full": "Pr1 Nd1 Mg2",
"formula_reduced": "PrNdMg2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-93530",
"created_at": "2022-09-04T14:36:11.573425Z",
"updated_at": "2022-09-04T14:36:11.573451Z",
"structure_string": "Ca2 Mg4\n1.0\n3.556336 -0.000000 -0.000000\n-1.778168 3.079877 0.000000\n0.000000 -0.000000 16.037357\nCa Mg\n2 4\ndirect\n0.666668 0.333333 0.250000 Ca\n0.333333 0.666668 0.750000 Ca\n0.333333 0.666668 0.077028 Mg\n0.333333 0.666668 0.422972 Mg\n0.666668 0.333333 0.577028 Mg\n0.666668 0.333333 0.922972 Mg\n",
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