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{
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{
"id": "jvasp-112626",
"created_at": "2022-09-04T14:38:41.435469Z",
"updated_at": "2022-09-04T14:38:41.435503Z",
"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n4.445042 -0.000000 -1.796177\n2.236196 5.973498 -0.864247\n0.015514 0.005178 6.436607\nTb Ti Fe C\n1 1 11 1\ndirect\n0.007660 0.992341 0.007659 Tb\n0.631358 0.368642 0.631358 Ti\n0.725758 0.774243 0.225757 Fe\n0.276139 0.223861 0.776139 Fe\n0.497916 0.781091 0.776923 Fe\n0.497917 0.223077 0.218909 Fe\n0.501395 0.997286 0.500271 Fe\n0.001590 0.997286 0.500271 Fe\n0.501395 0.499729 0.002714 Fe\n0.001590 0.499729 0.002714 Fe\n0.355247 0.644754 0.355246 Fe\n0.000379 0.357500 0.358259 Fe\n0.000379 0.641741 0.642500 Fe\n0.501277 0.998723 0.001276 C\n",
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{
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"structure_string": "Lu1 Ti1 Fe11 C1\n1.0\n4.389552 0.000000 -1.752516\n2.207105 5.966694 -0.845375\n0.017636 0.004025 6.417716\nLu Ti Fe C\n1 1 11 1\ndirect\n0.008418 0.991581 0.008417 Lu\n0.631851 0.368148 0.631851 Ti\n0.724654 0.775345 0.224653 Fe\n0.277117 0.222883 0.777117 Fe\n0.498223 0.781321 0.777768 Fe\n0.498222 0.222232 0.218677 Fe\n0.501416 0.997268 0.500431 Fe\n0.001746 0.997268 0.500431 Fe\n0.501416 0.499568 0.002730 Fe\n0.001746 0.499568 0.002731 Fe\n0.353401 0.646598 0.353401 Fe\n0.000286 0.356376 0.356948 Fe\n0.000286 0.643051 0.643623 Fe\n0.501216 0.998783 0.001215 C\n",
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"elements": [
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],
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"density": 8.379521078253427,
"density_atomic": 0.08319916926849034,
"volume": 168.27091091283478,
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"formula_full": "Lu1 Ti1 Fe11 C1",
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"formula_anonymous": "ABCD11",
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},
{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.169385156944529,
"density_atomic": 0.08185579684802295,
"volume": 171.03248076606,
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"formula_full": "Er1 Ti1 Fe11 C1",
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"formula_anonymous": "ABCD11",
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"spacegroup": 44
},
{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.10026878075935881,
"volume": 498.65969867528423,
"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
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"spacegroup": 31
},
{
"id": "jvasp-99987",
"created_at": "2022-09-04T14:36:53.710441Z",
"updated_at": "2022-09-04T14:36:53.710458Z",
"structure_string": "Hf1 Zr1 C1 N1\n1.0\n3.131083 -0.000992 4.730924\n1.423017 2.789034 4.730924\n-0.001621 -0.000992 5.673210\nHf Zr C N\n1 1 1 1\ndirect\n0.000944 0.000944 0.000944 Hf\n0.498917 0.498917 0.498916 Zr\n0.748196 0.748196 0.748194 C\n0.251943 0.251943 0.251943 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Hf",
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"C",
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],
"chemical_system": "C-Hf-N-Zr",
"density": 9.904701165307022,
"density_atomic": 0.0806779457627128,
"volume": 49.57984443189298,
"volume_molar": 7.464420050694044,
"formula_full": "Hf1 Zr1 C1 N1",
"formula_reduced": "HfZrCN",
"formula_anonymous": "ABCD",
"energy_above_hull": 4.8552976875,
"spacegroup": 160
},
{
"id": "jvasp-101216",
"created_at": "2022-09-04T14:36:45.338702Z",
"updated_at": "2022-09-04T14:36:45.338719Z",
"structure_string": "Cd1 In1 As1 Se1\n1.0\n4.188443 0.005838 6.338534\n1.909387 3.727913 6.338534\n0.009534 0.005838 7.597367\nCd In As Se\n1 1 1 1\ndirect\n0.002572 0.002572 0.002572 Cd\n0.498294 0.498295 0.498294 In\n0.125792 0.125792 0.125792 As\n0.623341 0.623342 0.623342 Se\n",
"nsites": 4,
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],
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"density": 5.352581845507833,
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"volume": 118.23248261518616,
"volume_molar": 17.8003163178226,
"formula_full": "Cd1 In1 As1 Se1",
"formula_reduced": "CdInAsSe",
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"spacegroup": 160
},
{
"id": "jvasp-8120",
"created_at": "2022-09-04T14:37:00.313387Z",
"updated_at": "2022-09-04T14:37:00.313412Z",
"structure_string": "Ca2 Zn2 S2 O2\n1.0\n1.881124 -3.258203 -0.000000\n1.881124 3.258203 0.000000\n0.000000 -0.000000 11.424227\nCa Zn S O\n2 2 2 2\ndirect\n0.333332 0.666666 0.729607 Ca\n0.666666 0.333332 0.229607 Ca\n0.000000 0.000000 0.499443 Zn\n0.000000 0.000000 0.999444 Zn\n0.666666 0.333332 0.915634 S\n0.333332 0.666666 0.415634 S\n0.000000 0.000000 0.167625 O\n0.000000 0.000000 0.667625 O\n",
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],
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"density": 3.641501476662974,
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"volume": 140.04009064128238,
"volume_molar": 10.541764223562014,
"formula_full": "Ca2 Zn2 S2 O2",
"formula_reduced": "CaZnSO",
"formula_anonymous": "ABCD",
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"spacegroup": 186
},
{
"id": "jvasp-103091",
"created_at": "2022-09-04T14:36:45.279083Z",
"updated_at": "2022-09-04T14:36:45.279101Z",
"structure_string": "Hf1 Ta1 C1 N1\n1.0\n3.057540 -0.000228 4.632408\n1.390771 2.722922 4.632408\n-0.000373 -0.000228 5.550473\nHf Ta C N\n1 1 1 1\ndirect\n0.747459 0.747456 0.747458 Hf\n0.253307 0.253306 0.253307 Ta\n0.997840 0.997837 0.997840 C\n0.501398 0.501396 0.501398 N\n",
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],
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"formula_full": "Hf1 Ta1 C1 N1",
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{
"id": "jvasp-91591",
"created_at": "2022-09-04T14:36:08.440224Z",
"updated_at": "2022-09-04T14:36:08.440242Z",
"structure_string": "Tb2 Fe2 As2 O2\n1.0\n3.903115 -0.000000 0.000000\n0.000000 3.903115 0.000000\n-0.000000 0.000000 8.170941\nTb Fe As O\n2 2 2 2\ndirect\n0.749999 0.749999 0.861676 Tb\n0.250000 0.250000 0.138324 Tb\n0.749999 0.250000 0.500000 Fe\n0.250000 0.749999 0.500000 Fe\n0.749999 0.749999 0.345421 As\n0.250000 0.250000 0.654579 As\n0.749999 0.250000 0.000000 O\n0.250000 0.749999 0.000000 O\n",
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"formula_full": "Tb2 Fe2 As2 O2",
"formula_reduced": "TbFeAsO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
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"created_at": "2022-09-04T14:37:00.009708Z",
"updated_at": "2022-09-04T14:37:00.009737Z",
"structure_string": "Ag2 C2 N2 O2\n1.0\n3.512405 0.000000 0.000000\n0.000000 5.676506 0.000000\n0.000000 0.000000 5.581438\nAg C N O\n2 2 2 2\ndirect\n0.749999 0.250000 0.584442 Ag\n0.250000 0.750001 0.415559 Ag\n0.749999 0.750001 0.174055 C\n0.250000 0.250000 0.825946 C\n0.250000 0.250000 0.038408 N\n0.749999 0.750001 0.961592 N\n0.749999 0.750001 0.735830 O\n0.250000 0.250000 0.264170 O\n",
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],
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"volume": 111.28376047209528,
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"formula_full": "Ag2 C2 N2 O2",
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{
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"created_at": "2022-09-04T14:37:00.082548Z",
"updated_at": "2022-09-04T14:37:00.082572Z",
"structure_string": "Mn1 Al1 Fe1 Co1\n1.0\n3.470272 -0.000000 2.003562\n1.156757 3.271804 2.003562\n-0.000000 -0.000000 4.007125\nMn Al Fe Co\n1 1 1 1\ndirect\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Al\n0.750000 0.749999 0.749998 Fe\n0.250000 0.250000 0.249999 Co\n",
"nsites": 4,
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],
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"formula_full": "Mn1 Al1 Fe1 Co1",
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},
{
"id": "jvasp-5302",
"created_at": "2022-09-04T14:36:59.899238Z",
"updated_at": "2022-09-04T14:36:59.899260Z",
"structure_string": "Sm2 Fe2 As2 O2\n1.0\n3.950884 0.000000 0.000000\n0.000000 3.950884 0.000000\n0.000000 0.000000 8.286849\nSm Fe As O\n2 2 2 2\ndirect\n0.500000 0.000000 0.858167 Sm\n0.000000 0.500000 0.141833 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.649177 As\n0.500000 0.000000 0.350823 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.06184605525537372,
"volume": 129.35344003698427,
"volume_molar": 9.737307796161737,
"formula_full": "Sm2 Fe2 As2 O2",
"formula_reduced": "SmFeAsO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.94502990625,
"spacegroup": 129
}
]
}